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COCONUT Compound

Indole-3-carboxylic acid

CNP0272837.0 · C9H7NO2 · View on COCONUT ↗

2D Structure

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Identifiers

NameIndole-3-carboxylic acid
IUPAC Name1~{H}-indole-3-carboxylic acid
COCONUT IDCNP0272837.0
CAS771-50-6
InChIKeyKMAKOBLIOCQGJP-UHFFFAOYSA-N
InChIInChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
SMILESO=C(O)C1=CNC2=CC=CC=C12

Properties

Molecular FormulaC9H7NO2
Molecular Weight161.16
Exact Mass161.04768
Log P (ALogP)1.87
TPSA53.09
H-Bond Donors / Acceptors2 / 1
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.67
NP-likeness-0.10

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

References (53)

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  3. 10.1007/S10600-009-9387-X
  4. 10.1007/S12272-011-0607-0
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  6. 10.1016/0031-9422(84)83085-x
  7. 10.1016/0031-9422(90)85315-7
  8. 10.1016/J.CHROMA.2012.08.047
  9. 10.1016/J.FITOTE.2010.01.016
  10. 10.1016/J.FITOTE.2010.10.016
  11. 10.1016/J.FITOTE.2018.08.006
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  16. 10.1016/J.PHYTOCHEM.2012.05.014
  17. 10.1016/J.RESMIC.2010.03.011
  18. 10.1016/S0031-9422(00)81407-7
  19. 10.1016/S0031-9422(00)94553-9
  20. 10.1016/S0031-9422(01)00129-7
  21. 10.1016/j.bmc.2017.12.011
  22. 10.1016/j.phytochem.2009.09.024
  23. 10.1016/j.phytochem.2012.05.014
  24. 10.1016/j.resmic.2010.03.011
  25. 10.1016/s0021-9673(01)92359-3
  26. 10.1021/NP0100845
  27. 10.1021/NP030288G
  28. 10.1021/NP0600494
  29. 10.1021/NP50055A020
  30. 10.1021/NP50126A026
  31. 10.1021/NP700751B
  32. 10.1021/NP9603380
  33. 10.1021/NP970336V
  34. 10.1021/np0100845
  35. 10.1038/1791138A0
  36. 10.1055/S-2006-958019
  37. 10.1055/S-2006-962647
  38. 10.1055/S-2007-967165
  39. 10.1055/S-2008-1081295
  40. 10.1080/14786419.2018.1468331

Showing 40 of 53. 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.