SDF/Mol File of 2-Pyridin-3-yl-1H-indole (C13H10N2)
Identification of 2-Pyridin-3-yl-1H-indole Chemical Compound
| Chemical Formula | C13H10N2 |
|---|---|
| Molecular Weight | 194.2319 g/mol |
| IUPAC Name | 2-(pyridin-3-yl)-1H-indole |
| SMILES String | c1cncc(c1)c3cc2ccccc2[nH]3 |
| InChI | InChI=1S/C13H10N2/c1-2-6-12-10(4-1)8-13(15-12)11-5-3-7-14-9-11/h1-9,15H |
| InChIKey | KDWAJWXWMMNKHA-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 2-Pyridin-3-yl-1H-indole 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 2-Pyridin-3-yl-1H-indole 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.
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- CAS #: 64-17-5
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 2-Pyridin-3-yl-1H-indole Molecule
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Chemical structure of 2-Pyridin-3-yl-1H-indole
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 2-Pyridin-3-yl-1H-indole is available in chemical structure page of 2-Pyridin-3-yl-1H-indole, 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 2-Pyridin-3-yl-1H-indole
The molecular weight of 2-Pyridin-3-yl-1H-indole is available in molecular weight page of 2-Pyridin-3-yl-1H-indole, 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 2-Pyridin-3-yl-1H-indole
The chemical formula of 2-Pyridin-3-yl-1H-indole is given in chemical formula page of 2-Pyridin-3-yl-1H-indole, 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 2-Pyridin-3-yl-1H-indole
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 2-Pyridin-3-yl-1H-indole is:
InChI=1S/C13H10N2/c1-2-6-12-10(4-1)8-13(15-12)11-5-3-7-14-9-11/h1-9,15H
It can provide a standard way to encode the molecular information of 2-Pyridin-3-yl-1H-indole 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 2-Pyridin-3-yl-1H-indole is:
InChIKey=KDWAJWXWMMNKHA-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 2-Pyridin-3-yl-1H-indole, but it needs to be linked to the full InChI to get back to the original structure of the 2-Pyridin-3-yl-1H-indole since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 2-Pyridin-3-yl-1H-indole
The 2-Pyridin-3-yl-1H-indole compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2-Pyridin-3-yl-1H-indole including the registry numbers are listed below, if available:
- A0943/0044144
- CCG-25848
- 2-(3-Pyridinyl)-1H-indole #
- 1H-Indole, 2-(3-pyridinyl)-
- Indole, 2-(3-pyridyl)-
- 3-pyridyl-indole
- 1H-Indole,2-(3-pyridinyl)-
- 2-(3-Pyridyl)-1H-indole
- 2-(3-pyridyl)indole
- 2-(3-Pyridinyl)-1H-indole
- 15432-24-3
- 2-Pyridin-3-yl-1H-indole
- A809521
- MFCD00453956
2-Pyridin-3-yl-1H-indole Identification Summary Frequently Asked Questions (FAQs)
| What’s the 2-Pyridin-3-yl-1H-indole formula? |
|---|
| C13H10N2 |
| How many atoms and what elements are included in the 2-Pyridin-3-yl-1H-indole molecule? |
| 25 atom(s) - 10 Hydrogen atom(s), 13 Carbon atom(s), and 2 Nitrogen atom(s) |
| How many chemical bonds and what kind of bonds are in the 2-Pyridin-3-yl-1H-indole structure? |
| 27 bond(s) - 17 non-H bond(s), 16 multiple bond(s), 1 rotatable bond(s), 16 aromatic bond(s), 1 five-membered ring(s), 2 six-membered ring(s), 1 nine-membered ring(s), 1 Pyrrole(s), and 1 Pyridine(s) |
| What’s the 2-Pyridin-3-yl-1H-indole’s molar mass? |
| 194.2319 g/mol |
| What’s the SMILES structure of 2-Pyridin-3-yl-1H-indole? |
| c1cncc(c1)c3cc2ccccc2[nH]3 |
| What’s the InChI code of 2-Pyridin-3-yl-1H-indole? |
| InChI=1S/C13H10N2/c1-2-6-12-10(4-1)8-13(15-12)11-5-3-7-14-9-11/h1-9,15H |
| What’s the InChIKey format of 2-Pyridin-3-yl-1H-indole? |
| KDWAJWXWMMNKHA-UHFFFAOYSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).