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COCONUT Compound

Methyl indole-3-carboxylate

CNP0153897.0 · C10H9NO2 · View on COCONUT ↗

2D Structure

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Identifiers

NameMethyl indole-3-carboxylate
IUPAC Namemethyl 1~{H}-indole-3-carboxylate
COCONUT IDCNP0153897.0
CAS942-24-5
InChIKeyQXAUTQFAWKKNLM-UHFFFAOYSA-N
InChIInChI=1S/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H3
SMILESCOC(=O)C1=CNC2=CC=CC=C12

Properties

Molecular FormulaC10H9NO2
Molecular Weight175.19
Exact Mass175.06333
Log P (ALogP)1.95
TPSA42.09
H-Bond Donors / Acceptors1 / 2
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.67
NP-likeness-0.27

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

Ocimum sanctum as “Ocimum tenuiflorum” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Ocimum tenuiflorum as “Ocimum tenuiflorum” in COCONUT

References (17)

  1. 10.1002/CBDV.201000166
  2. 10.1002/JCCS.200000026
  3. 10.1007/S11418-007-0156-5
  4. 10.1007/S11418-010-0501-Y
  5. 10.1016/0031-9422(84)83085-X
  6. 10.1016/J.PHYTOCHEM.2007.10.032
  7. 10.1016/S0031-9422(00)81037-7
  8. 10.1016/S0031-9422(96)00780-7
  9. 10.1016/j.bmc.2017.12.011
  10. 10.1021/NP700751B
  11. 10.1021/jf990685q
  12. 10.1021/np500632c
  13. 10.1055/S-2006-962647
  14. 10.1094/PHYTO-82-275
  15. 10.1248/BPB.23.1216
  16. 10.1248/CPB.47.571
  17. 10.1248/CPB.53.853

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.