2-benzyl-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride

C24H25ClN2 — CID 13014389

IUPAC2-benzyl-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride
SMILESCl.c1ccc(CN2CCC3C(C2)c2ccccc2N3c2ccccc2)cc1
InChIInChI=1S/C24H24N2.ClH/c1-3-9-19(10-4-1)17-25-16-15-24-22(18-25)21-13-7-8-14-23(21)26(24)20-11-5-2-6-12-20;/h1-14,22,24H,15-18H2;1H
InChIKeyKPKHIKODGZLIBX-UHFFFAOYSA-N
MW376.93 g/mol
LogP5.62
Rot. Bonds3

About 2-benzyl-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride

2-benzyl-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride (PubChem CID 13014389) has the molecular formula C24H25ClN2 and a molecular weight of 376.93 g/mol. Its IUPAC name is 2-benzyl-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride.

Molecular Properties

Compound Name2-benzyl-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride
PubChem CID13014389
Molecular FormulaC24H25ClN2
Molecular Weight376.93 g/mol
Exact Mass376.17
IUPAC Name2-benzyl-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride
SMILESCl.c1ccc(CN2CCC3C(C2)c2ccccc2N3c2ccccc2)cc1
InChIInChI=1S/C24H24N2.ClH/c1-3-9-19(10-4-1)17-25-16-15-24-22(18-25)21-13-7-8-14-23(21)26(24)20-11-5-2-6-12-20;/h1-14,22,24H,15-18H2;1H
InChIKeyKPKHIKODGZLIBX-UHFFFAOYSA-N
XLogP5.62
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.93
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride?
The IUPAC name of 2-benzyl-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride (CID 13014389) is 2-benzyl-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride.
What is the SMILES notation for 2-benzyl-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride?
The canonical SMILES for 2-benzyl-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride is Cl.c1ccc(CN2CCC3C(C2)c2ccccc2N3c2ccccc2)cc1.
What is the InChIKey of 2-benzyl-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride?
The InChIKey is KPKHIKODGZLIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2.ClH/c1-3-9-19(10-4-1)17-25-16-15-24-22(18-25)21-13-7-8-14-23(21)26(24)20-11-5-2-6-12-20;/h1-14,22,24H,15-18H2;1H.
What are the key properties of 2-benzyl-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride?
2-benzyl-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride has a molecular weight of 376.93 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride is sourced from PubChem (CID 13014389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).