|
Menu

COCONUT Compound

2-(1H-indol-3-yl)acetaldehyde

CNP0203676.0 · C10H9NO · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name2-(1H-indol-3-yl)acetaldehyde
IUPAC Name2-(1~{H}-indol-3-yl)acetaldehyde
COCONUT IDCNP0203676.0
CAS2591-98-2
InChIKeyWHOOUMGHGSPMGR-UHFFFAOYSA-N
InChIInChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2
SMILESO=CCC1=CNC2=CC=CC=C12

Properties

Molecular FormulaC10H9NO
Molecular Weight159.19
Exact Mass159.06841
Log P (ALogP)1.91
TPSA32.86
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.67
NP-likeness0.70

Classification

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

Reported in GR-MAPs Plants

Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Emblica officinalis as “Emblica officinalis” in COCONUT

References (6)

  1. 10.1007/S11306-016-1051-4
  2. 10.1038/NBT.2488
  3. 10.1089/ind.2013.0013
  4. 10.1105/TPC.112.104794
  5. 10.1111/J.1399-3054.1967.TB07207.X
  6. 10.1111/J.1399-3054.1985.TB02307.X

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.