bmse000516 3-methylindole at BMRB

3-methylindole

beta-Methylindole; 3-methyl-4,5-benzopyrrole; 3-MI; 3-methyl-1H-indole; Indole, 3-methyl-; Skatole; 3-Methylindole; 1H-indole, 3-methyl-; Skatol; 3-Methyl-4,5-benzopyrrole; 3-METHYLINDOLE

Molecular Formula: C9 H9 N
Natural Isotopic Abundance Mass: 131.17446
Mono-Isotopic Molecular Masses: C12N14: 131.0734992941; C13N14: 140.1036928343; C12N15: 132.0705341873; C13N15: 141.1007277275

3-methylindole

InCHi String:
InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3

canonical and isomeric SMILES:
CC1=CNC2=CC=CC=C12

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
3-methyl-1H-indole

PubChem Substance (SID):   85165297   38649209   12055788
PubChem Compound (CID):   6736
KEGG: Compound ID   C08313
CAS Registry IDs:   83-34-1
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich M51458_ALDRICH   EPA DSSTox 21775   ChEBI CHEBI:9171   HSDB 3511   ZINC ZINC00897468   ChemIDplus 000083341   ChemSpider 11422314   EINECS 201-471-7   CCRIS 8961   NMRShiftDB 10018779   ChemDB 5828394   NCGC NCGC00167540-01   DTP/NCI 122024   NIST Chemistry WebBook 2478894308   MMCD cq_05006   MDL MFCD00005627

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.