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COCONUT Compound

1912-33-0

CNP0242770.0 · C11H11NO2 · View on COCONUT ↗

2D Structure

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Identifiers

Name1912-33-0
IUPAC Namemethyl 2-(1~{H}-indol-3-yl)acetate
COCONUT IDCNP0242770.0
InChIKeyKTHADMDGDNYQRX-UHFFFAOYSA-N
InChIInChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3
SMILESCOC(=O)CC1=CNC2=CC=CC=C12

Properties

Molecular FormulaC11H11NO2
Molecular Weight189.21
Exact Mass189.07898
Log P (ALogP)1.88
TPSA42.09
H-Bond Donors / Acceptors1 / 2
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.73
NP-likeness-0.21

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

References (30)

  1. 10.1007/BF00385444
  2. 10.1007/BF00387137
  3. 10.1007/BF00387138
  4. 10.1007/BF00388124
  5. 10.1007/BF00388636
  6. 10.1007/BF00388637
  7. 10.1007/BF00388772
  8. 10.1007/BF00388773
  9. 10.1007/BF00390814
  10. 10.1007/BF01921754
  11. 10.1007/BF01989428
  12. 10.1007/BF02395316
  13. 10.1007/bf01989428
  14. 10.1016/0031-9422(84)83085-X
  15. 10.1016/J.FITOTE.2010.10.016
  16. 10.1016/S0021-9258(18)75236-8
  17. 10.1016/S0021-9673(00)94477-7
  18. 10.1016/S0031-9422(00)85470-9
  19. 10.1038/174173A0
  20. 10.1039/b701534h
  21. 10.1080/00021369.1971.10859967
  22. 10.1093/TREEPHYS/3.2.185
  23. 10.1093/TREEPHYS/3.3.235
  24. 10.1111/J.1399-3054.1987.TB02876.X
  25. 10.1248/CPB.15.159
  26. 10.1248/CPB.24.2038
  27. 10.1248/CPB.57.532
  28. 10.1515/ZNC-2017-0140
  29. 10.1515/znc-2017-0140
  30. 10.3390/MOLECULES15053270

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.