4-(4-benzylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole

C35H32N4 — CID 71816560

IUPAC4-(4-benzylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
SMILESCN1CCN(c2ccc(-c3ccc4[nH]c5nccc(-c6ccc(Cc7ccccc7)cc6)c5c4c3)cc2)CC1
InChIInChI=1S/C35H32N4/c1-38-19-21-39(22-20-38)30-14-11-27(12-15-30)29-13-16-33-32(24-29)34-31(17-18-36-35(34)37-33)28-9-7-26(8-10-28)23-25-5-3-2-4-6-25/h2-18,24H,19-23H2,1H3,(H,36,37)
InChIKeyYKEWZLQRXXVJJD-UHFFFAOYSA-N
MW508.67 g/mol
LogP7.39
Rot. Bonds5

About 4-(4-benzylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole

4-(4-benzylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole (PubChem CID 71816560) has the molecular formula C35H32N4 and a molecular weight of 508.67 g/mol. Its IUPAC name is 4-(4-benzylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole.

Molecular Properties

Compound Name4-(4-benzylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
PubChem CID71816560
Molecular FormulaC35H32N4
Molecular Weight508.67 g/mol
Exact Mass508.26
IUPAC Name4-(4-benzylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
SMILESCN1CCN(c2ccc(-c3ccc4[nH]c5nccc(-c6ccc(Cc7ccccc7)cc6)c5c4c3)cc2)CC1
InChIInChI=1S/C35H32N4/c1-38-19-21-39(22-20-38)30-14-11-27(12-15-30)29-13-16-33-32(24-29)34-31(17-18-36-35(34)37-33)28-9-7-26(8-10-28)23-25-5-3-2-4-6-25/h2-18,24H,19-23H2,1H3,(H,36,37)
InChIKeyYKEWZLQRXXVJJD-UHFFFAOYSA-N
XLogP7.39
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Pazelliptine
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BN-81,644
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2-Methyl-3-{[4-(Pyridin-2-Yl)piperazin-1-Yl]methyl}-1h-Indole
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n-(2-(1h-Indol-3-yl)ethyl)-9-isopropyl-2-(5-methylpyridin-3-yl)-9h-purin-6-amine
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1,3-Propanediamine, N'-(6,11-dimethyl-5H-pyrido(3',4':4,5)pyrrolo(2,3-g)isoquinolin-10-yl)-N,N-dimethyl-
CID 3056049

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole?
The IUPAC name of 4-(4-benzylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole (CID 71816560) is 4-(4-benzylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole.
What is the SMILES notation for 4-(4-benzylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole?
The canonical SMILES for 4-(4-benzylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole is CN1CCN(c2ccc(-c3ccc4[nH]c5nccc(-c6ccc(Cc7ccccc7)cc6)c5c4c3)cc2)CC1.
What is the InChIKey of 4-(4-benzylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole?
The InChIKey is YKEWZLQRXXVJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4/c1-38-19-21-39(22-20-38)30-14-11-27(12-15-30)29-13-16-33-32(24-29)34-31(17-18-36-35(34)37-33)28-9-7-26(8-10-28)23-25-5-3-2-4-6-25/h2-18,24H,19-23H2,1H3,(H,36,37).
What are the key properties of 4-(4-benzylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole?
4-(4-benzylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole has a molecular weight of 508.67 g/mol, XLogP of 7.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylphenyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole is sourced from PubChem (CID 71816560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).