SDF/Mol File of (2Z)-4-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate (C22H18ClNO4)
Identification of (2Z)-4-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate Chemical Compound
![2D chemical structure image of (2Z)-4-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate](http://static.molinstincts.com/compound_common/2Z-4-methyl-2-1-methyl-1H-indol-3-yl-methylidene-3-oxo-2-3-dihydro-1-2D-structure-CT1060630503.png)
| Chemical Formula | C22H18ClNO4 |
|---|---|
| Molecular Weight | 395.83562 g/mol |
| IUPAC Name | (2Z)-4-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate |
| SMILES String | CC(Cl)C(=O)Oc2cc(C)c1C(=O)C(Oc1c2)=Cc3cn(C)c4ccccc34 |
| InChI | InChI=1S/C22H18ClNO4/c1-12-8-15(27-22(26)13(2)23)10-18-20(12)21(25)19(28-18)9-14-11-24(3)17-7-5-4-6-16(14)17/h4-11,13H,1-3H3/b19-9- |
| InChIKey | FTQUGQZXKMEACR-OCKHKDLRSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of (2Z)-4-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of (2Z)-4-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
![3D chemical structure image of (2Z)-4-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate](http://static.molinstincts.com/compound_3d/2Z-4-methyl-2-1-methyl-1H-indol-3-yl-methylidene-3-oxo-2-3-dihydro-1-3D-structure-CT1060630503.png)
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Additional Information for Identifying (2Z)-4-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate Molecule
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Chemical structure of (2Z)-4-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (2Z)-4-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate is available in chemical structure page of (2Z)-4-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of (2Z)-4-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate
The molecular weight of (2Z)-4-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate is available in molecular weight page of (2Z)-4-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of (2Z)-4-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate
The chemical formula of (2Z)-4-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate is given in chemical formula page of (2Z)-4-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of (2Z)-4-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate
An alternative way of expressing structural information in text format is InChI. The full standard InChI of (2Z)-4-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate is:
InChI=1S/C22H18ClNO4/c1-12-8-15(27-22(26)13(2)23)10-18-20(12)21(25)19(28-18)9-14-11-24(3)17-7-5-4-6-16(14)17/h4-11,13H,1-3H3/b19-9-
It can provide a standard way to encode the molecular information of (2Z)-4-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of (2Z)-4-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate is:
InChIKey=FTQUGQZXKMEACR-OCKHKDLRSA-N
The InChIKey may allow easier web searches for (2Z)-4-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate, but it needs to be linked to the full InChI to get back to the original structure of the (2Z)-4-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of (2Z)-4-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate
The (2Z)-4-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (2Z)-4-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate including the registry numbers are listed below, if available:
None available.
(2Z)-4-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate Identification Summary Frequently Asked Questions (FAQs)
| What’s the (2Z)-4-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate formula? |
|---|
| C22H18ClNO4 |
| How many atoms and what elements are included in the (2Z)-4-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate molecule? |
| 46 atom(s) - 18 Hydrogen atom(s), 22 Carbon atom(s), 1 Nitrogen atom(s), 4 Oxygen atom(s), and 1 Chlorine atom(s) |
| How many chemical bonds and what kind of bonds are in the (2Z)-4-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate structure? |
| 49 bond(s) - 31 non-H bond(s), 19 multiple bond(s), 4 rotatable bond(s), 3 double bond(s), 16 aromatic bond(s), 2 five-membered ring(s), 2 six-membered ring(s), 2 nine-membered ring(s), 1 ester(s) (aliphatic), 1 ketone(s) (aromatic), 1 ether(s) (aromatic), and 1 Pyrrole(s) |
| What’s the (2Z)-4-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate’s molar mass? |
| 395.83562 g/mol |
| What’s the SMILES structure of (2Z)-4-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate? |
| CC(Cl)C(=O)Oc2cc(C)c1C(=O)C(Oc1c2)=Cc3cn(C)c4ccccc34 |
| What’s the InChI code of (2Z)-4-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate? |
| InChI=1S/C22H18ClNO4/c1-12-8-15(27-22(26)13(2)23)10-18-20(12)21(25)19(28-18)9-14-11-24(3)17-7-5-4-6-16(14)17/h4-11,13H,1-3H3/b19-9- |
| What’s the InChIKey format of (2Z)-4-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate? |
| FTQUGQZXKMEACR-OCKHKDLRSA-N |
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