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_carboxaldehyde synonyms

1H-Indole-3-carboxaldehyde; Indole-3-carbaldehyde; Indole-3-carboxaldehyde; I3A


Graphical representations:


View large 3D structure

Molecular Formula: C9H7NO

Natural Isotopic Abundance Mass: 145.15798

Mono-Isotopic Molecular Masses:

  • C12N14: 145.052763852
  • C13N14: 154.0829573922
  • C12N15: 146.0497987452
  • C13N15: 155.0799922854

InChI string: InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H

PubChem Compound (CID): 10256
CAS Registry number: 487-89-8
Sigma-Aldrich: 129445_ALDRICH
MMDB: 61902.5
KEGG Compound ID: C08493
ZINC: ZINC00087959
NIST: 2150397878
MMCD: cq_05179
MDL: MFCD00005622
PDB Compound ID: I3A

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,