BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

3-methylindole

Graphical representations:

3-methylindole image

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

InCHi String:

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.