Biological Magnetic Resonance Data Bank

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


Graphical representations:


View large 3D structure

Molecular Formula: C8H7N

Natural Isotopic Abundance Mass: 117.1478800000

Mono-Isotopic Molecular Masses:

  • C12N14: 117.05784923
  • C13N14: 125.084687932
  • C12N15: 118.054884123
  • C13N15: 126.0817228255

InChI string: InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H

IUPAC: 1H-indole

PubChem Compound (CID): 798
KEGG Compound ID: C00463
CAS Registry number: 120-72-9
ChEBI: 16881
HSDB: 599
NSC: 1964
CCRIS: 4421
EINECS: 204-420-7
FEMA No.: 2593
PDB Compound ID: IND

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,