Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Indole-3-acetic Acid

Graphical representations:


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Molecular Formula: C10H9NO2

Natural Isotopic Abundance Mass: 175.1839600000

Mono-Isotopic Molecular Masses:

  • C12N14: 175.063328538
  • C13N14: 185.096876916
  • C12N15: 176.060363431
  • C13N15: 186.0939118095

InChI string: InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)

IUPAC: 2-(1H-indol-3-yl)acetic acid

PubChem Compound (CID): 802
KEGG Compound ID: C00954
CAS Registry number: 2338-19-4 54692-39-6 6305-45-9 87-51-4
ChEBI: 16411
EINECS: 201-748-2
CCRIS: 1014
NSC: 3787
PDB Compound ID: IAC

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,