1H-indole-3-carbonitrile
PubChem CID: 230282
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| Compound Synonyms | 3-Cyanoindole, 1H-Indole-3-carbonitrile, 5457-28-3, Indole-3-carbonitrile, 3-Indolecarbonitrile, MFCD00022717, CHEMBL46724, 1~{H}-indole-3-carbonitrile, 1H-Indole-3-carbonitrile, NSC 24935, , NSC24935, 3-cyano-1H-indole, 3-Cyanoindole, 98%, 1H-indole-3-kohlenitrile, (1H)-indole-3-carbonitrile, 1H-Indole-3-carbonitrile #, SCHEMBL186741, DTXSID00282208, ALBB-014499, BCP27281, BDBM50127708, NSC 24935, NSC-24935, STK803037, AKOS000266284, BS-3804, CS-W007588, SB14862, AC-27780, SY027479, DB-011206, EN300-86125, Z57204989, F3145-1028, 625-994-9, 98Z |
|---|---|
| Topological Polar Surface Area | 39.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 191.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P12268, P48776, n.a. |
| Iupac Name | 1H-indole-3-carbonitrile |
| Prediction Hob | 1.0 |
| Target Id | NPT2817 |
| Xlogp | 2.3 |
| Molecular Formula | C9H6N2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CHIFTAQVXHNVRW-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -2.702 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.009 |
| Compound Name | 1H-indole-3-carbonitrile |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 142.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 142.053 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 142.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7002527454545455 |
| Inchi | InChI=1S/C9H6N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H |
| Smiles | C1=CC=C2C(=C1)C(=CN2)C#N |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all