Indole | SBID = 55 | Compound |
Structure
Molecular Properties
| Interactions: | 12 | ||
| PubChem TPSA/Å2: | 15.8 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 2.1 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 1.0 | ||
| Number of H-Bond Acceptors: | 0.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 98.7 | ||
| Sum Formula: | C8H7N | ||
| M / g/mol: | 117.151 | ||
| Complexity: | 101.0 | ||
| Number of Conformers: | 1.0 |
Identifiers
- Tags: aromatic, typical guest
- Name: Indole
- Preferred Abbreviation: Indole
- IUPAC Name: 1H-indole
- CAS: 120-72-9
- CID: 798
- InChiKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
- InChi: InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
- CanoSmiles: C1=CC=C2C(=C1)C=CN2
- IsoSmiles: C1=CC=C2C(=C1)C=CN2
