bmse000488 3-indoleacetonitrile at BMRB

3-indoleacetonitrile

Indoleacetonitrile; 1H-indol-3-ylacetonitrile; 3-(Cyanomethyl)indole; Indole-3-acetonitrile; Indolylacetonitrile; (Indol-3-yl)acetonitrile; 3-indolylacetonitrile; 3-Indolacetonitrile; 3-(cyanomethyl)indole; (3-Indolyl)acetonitrile; (Indole-3-yl)acetonitrile

Molecular Formula: C10 H8 N2
Natural Isotopic Abundance Mass: 156.18392
Mono-Isotopic Molecular Masses: C12N14: 156.0687482672; C13N14: 166.1022966452; C12N15: 158.0628180536; C13N15: 168.0963664316

3-indoleacetonitrile

InCHi String:
InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2

canonical and isomeric SMILES:
C1=CC=C2C(=C1)C(=CN2)CC#N

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
2-(1H-indol-3-yl)acetonitrile

PUBCHEM iupac SYSTEMATIC NAME
2-(1H-indol-3-yl)ethanenitrile

PubChem Substance (SID):   85165272   481492   955671
PubChem Compound (CID):   351795
KEGG: Compound ID   C02938
CAS Registry IDs:   771-51-7
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 129453_ALDRICH   ChEBI CHEBI:17566   ZINC ZINC00163492   ChemIDplus 000771517   ChemSpider 312357   EINECS 212-232-1   CCRIS 5807   Beilstein Handbook Reference 5-22-03-00074   ChemDB 4733733   DTP/NCI 523272   NIST Chemistry WebBook 2601148749   MMCD cq_01770   MDL MFCD00005628

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.