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COCONUT Compound

9H-Pyrido[3,4-B]indole

CNP0135748.0 · C11H8N2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name9H-Pyrido[3,4-B]indole
IUPAC Name9~{H}-pyrido[3,4-b]indole
COCONUT IDCNP0135748.0
CAS244-63-3, 244-66-6, 244-63-3 (Free base).
InChIKeyAIFRHYZBTHREPW-UHFFFAOYSA-N
InChIInChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H
SMILESC1=CC=C2C(=C1)NC1=CN=CC=C12

Properties

Molecular FormulaC11H8N2
Molecular Weight168.20
Exact Mass168.06875
Log P (ALogP)2.72
TPSA28.68
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.55
NP-likeness-0.13

Classification

NP PathwayAlkaloids
NP SuperclassTryptophan alkaloids
NP ClassCarboline alkaloids
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassIndoles and derivatives
Chemical SubclassPyridoindoles

Reported in GR-MAPs Plants

Catharanthus roseus as “Catharanthus roseus” in COCONUT
Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Rauvolfia serpentina as “Rauvolfia serpentina” in COCONUT

References (54)

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  25. 10.1016/j.bmcl.2016.08.044
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  30. 10.1021/NP970134Z
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  33. 10.1021/np50076a023
  34. 10.1038/NBT.2488
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  39. 10.1111/J.1751-0813.1992.TB07502.X
  40. 10.1155/2018/4823126

Showing 40 of 54. 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.