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COCONUT Compound

INDOLE-3-CARBOXALDEHYDE

CNP0123546.0 · C9H7NO · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameINDOLE-3-CARBOXALDEHYDE
IUPAC Name1~{H}-indole-3-carbaldehyde
COCONUT IDCNP0123546.0
CAS487-89-8, 4877-89-8
InChIKeyOLNJUISKUQQNIM-UHFFFAOYSA-N
InChIInChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H
SMILESO=CC1=CNC2=CC=CC=C12

Properties

Molecular FormulaC9H7NO
Molecular Weight145.16
Exact Mass145.05276
Log P (ALogP)1.98
TPSA32.86
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.61
NP-likeness0.09

Classification

NP PathwayAlkaloids
NP SuperclassTryptophan alkaloids
NP ClassSimple indole alkaloids
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassIndoles and derivatives
Chemical SubclassIndolecarboxylic acids and derivatives

Reported in GR-MAPs Plants

Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Tephrosia purpurea as “Tephrosia purpurea” in COCONUT
Gossypium hirsutum as “Gossypium hirsutum” in COCONUT

References (94)

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Showing 40 of 94. See all references on COCONUT.

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.