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:

Indole-3-acetic acid image

View large 3D structure

Molecular Formula: C10 H9 N O2

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)

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

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

IUPAC systematic
2-(1H-indol-3-yl)ethanoic acid

PubChem Substance (SID):   85165000   149893   4205
PubChem Compound (CID):   802
KEGG: Compound ID   C00954
CAS Registry IDs:   2338-19-4   54692-39-6   6305-45-9   87-51-4
PDB Chemical Component   IAC
Miscellaneous Databases and IDs:   CHEBI 16411   EINECS 201-748-2   CCRIS 1014   NSC 3787

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: 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,