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COCONUT Compound

Indole-3-butyric acid

CNP0196064.0 · C12H13NO2 · View on COCONUT ↗

2D Structure

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Identifiers

NameIndole-3-butyric acid
IUPAC Name4-(1~{H}-indol-3-yl)butanoic acid
COCONUT IDCNP0196064.0
CAS133-32-4, 933-32-4, BRD-K43187796-237-01-5
InChIKeyJTEDVYBZBROSJT-UHFFFAOYSA-N
InChIInChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
SMILESO=C(O)CCCC1=CNC2=CC=CC=C12

Properties

Molecular FormulaC12H13NO2
Molecular Weight203.24
Exact Mass203.09463
Log P (ALogP)2.58
TPSA53.09
H-Bond Donors / Acceptors2 / 1
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.80
NP-likeness0.12

Classification

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

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana Tabacum” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT

References (9)

  1. 10.1007/BF00025391
  2. 10.1007/BF00395041
  3. 10.1007/BF00395044
  4. 10.1016/0031-9422(95)00259-A
  5. 10.1016/J.ACA.2008.01.045
  6. 10.1021/ACSOMEGA.9B03210
  7. 10.1034/J.1399-3054.2002.1150220.X
  8. 10.1104/PP.44.2.267
  9. 10.2478/V10133-010-0009-3

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.