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COCONUT Compound

indole-3-acetic acid

CNP0284198.0 · C10H9NO2 · View on COCONUT ↗

2D Structure

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Identifiers

Nameindole-3-acetic acid
IUPAC Name2-(1~{H}-indol-3-yl)acetic acid
COCONUT IDCNP0284198.0
CAS87-51-4
InChIKeySEOVTRFCIGRIMH-UHFFFAOYSA-N
InChIInChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
SMILESO=C(O)CC1=CNC2=CC=CC=C12

Properties

Molecular FormulaC10H9NO2
Molecular Weight175.19
Exact Mass175.06333
Log P (ALogP)1.79
TPSA53.09
H-Bond Donors / Acceptors2 / 1
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.73
NP-likeness-0.11

Classification

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

Reported in GR-MAPs Plants

Ocimum sanctum as “Ocimum tenuiflorum” in COCONUT
Catharanthus roseus as “Catharanthus roseus” in COCONUT
Nicotiana tabacum as “Nicotiana Tabacum” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Ocimum tenuiflorum as “Ocimum tenuiflorum” in COCONUT
Gossypium hirsutum as “Gossypium hirsutum” in COCONUT

References (114)

  1. 10.1002/JOBM.201200032
  2. 10.1002/j.1537-2197.1973.tb10221.x
  3. 10.1002/jobm.201200032
  4. 10.1007/BF00024103
  5. 10.1007/BF00024955
  6. 10.1007/BF00385444
  7. 10.1007/BF00387137
  8. 10.1007/BF00387138
  9. 10.1007/BF00388124
  10. 10.1007/BF00388636
  11. 10.1007/BF00388637
  12. 10.1007/BF00388772
  13. 10.1007/BF00388773
  14. 10.1007/BF00390814
  15. 10.1007/BF00391033
  16. 10.1007/BF00391040
  17. 10.1007/BF01058031
  18. 10.1007/BF01921754
  19. 10.1007/BF01960252
  20. 10.1007/BF02395316
  21. 10.1007/BF02902150
  22. 10.1007/BF02902152
  23. 10.1007/S00284-013-0348-Z
  24. 10.1007/S002990100364
  25. 10.1007/S004250050576
  26. 10.1007/S10600-010-9562-0
  27. 10.1007/S10600-010-9735-X
  28. 10.1007/S11306-016-1051-4
  29. 10.1007/s00284-013-0348-z
  30. 10.1016/0031-9422(81)85209-0
  31. 10.1016/0031-9422(84)83085-X
  32. 10.1016/0031-9422(88)80405-9
  33. 10.1016/0031-9422(96)00146-X
  34. 10.1016/0031-9422(96)00166-5
  35. 10.1016/S0021-9258(18)75236-8
  36. 10.1016/S0021-9673(00)81820-8
  37. 10.1016/S0021-9673(00)94477-7
  38. 10.1016/S0021-9673(98)00694-3
  39. 10.1016/S0031-9422(00)80379-9
  40. 10.1016/S0031-9422(00)81037-7

Showing 40 of 114. 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.