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COCONUT Compound

indole

CNP0118430.0 · C8H7N · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Nameindole
IUPAC Nameindole
COCONUT IDCNP0118430.0
CAS120-72-9, 82451-55-6
InChIKeySIKJAQJRHWYJAI-UHFFFAOYSA-N
InChIInChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
SMILESC1=CC=C2NC=CC2=C1

Properties

Molecular FormulaC8H7N
Molecular Weight117.15
Exact Mass117.05785
Log P (ALogP)2.17
TPSA15.79
H-Bond Donors / Acceptors1 / 0
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.54
NP-likeness-0.41

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
Gossypium hirsutum as “Gossypium hirsutum” in COCONUT

References (47)

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  3. 10.1007/BF01959170
  4. 10.1007/S004030050433
  5. 10.1007/s102650200007
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  7. 10.1016/0031-9422(88)83085-1
  8. 10.1016/J.CHROMA.2004.03.057
  9. 10.1016/J.PHYTOCHEM.2003.12.009
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  13. 10.1016/S0031-9422(00)94756-3
  14. 10.1016/S0031-9422(02)00208-X
  15. 10.1016/S0031-9422(97)00221-5
  16. 10.1016/S0031-9422(97)00292-6
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  21. 10.1021/JF00073A014
  22. 10.1021/JF60200A011
  23. 10.1021/JF60214A042
  24. 10.1021/JF950275B
  25. 10.1021/NP030288G
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  27. 10.1038/MSB.2011.65
  28. 10.1038/msb.2011.65
  29. 10.1039/CC9960001321
  30. 10.1055/S-2006-958019
  31. 10.1080/00021369.1984.10866348
  32. 10.1080/10412905.1990.9697857
  33. 10.1080/10412905.1990.9697889
  34. 10.1080/10412905.1994.9699364
  35. 10.1111/J.1574-6941.1997.TB00384.X
  36. 10.1186/1471-2164-13-195
  37. 10.1271/BBB1961.47.483
  38. 10.1271/BBB1961.51.1449
  39. 10.1271/BBB1961.55.1655
  40. 10.1351/PAC198658050653

Showing 40 of 47. 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.