2-[1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-6-phenyl-1H-benzimidazole

C31H34N4 — CID 141392150

IUPAC2-[1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-6-phenyl-1H-benzimidazole
SMILESCN1CCC(CCCCn2ccc3c(-c4nc5ccc(-c6ccccc6)cc5[nH]4)cccc32)CC1
InChIInChI=1S/C31H34N4/c1-34-19-15-23(16-20-34)8-5-6-18-35-21-17-26-27(11-7-12-30(26)35)31-32-28-14-13-25(22-29(28)33-31)24-9-3-2-4-10-24/h2-4,7,9-14,17,21-23H,5-6,8,15-16,18-20H2,1H3,(H,32,33)
InChIKeyVXCYIATZPSOTAL-UHFFFAOYSA-N
MW462.64 g/mol
LogP7.36
Rot. Bonds7

About 2-[1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-6-phenyl-1H-benzimidazole

2-[1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-6-phenyl-1H-benzimidazole (PubChem CID 141392150) has the molecular formula C31H34N4 and a molecular weight of 462.64 g/mol. Its IUPAC name is 2-[1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-6-phenyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-6-phenyl-1H-benzimidazole
PubChem CID141392150
Molecular FormulaC31H34N4
Molecular Weight462.64 g/mol
Exact Mass462.28
IUPAC Name2-[1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-6-phenyl-1H-benzimidazole
SMILESCN1CCC(CCCCn2ccc3c(-c4nc5ccc(-c6ccccc6)cc5[nH]4)cccc32)CC1
InChIInChI=1S/C31H34N4/c1-34-19-15-23(16-20-34)8-5-6-18-35-21-17-26-27(11-7-12-30(26)35)31-32-28-14-13-25(22-29(28)33-31)24-9-3-2-4-10-24/h2-4,7,9-14,17,21-23H,5-6,8,15-16,18-20H2,1H3,(H,32,33)
InChIKeyVXCYIATZPSOTAL-UHFFFAOYSA-N
XLogP7.36
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-1H-benzo[f]benzimidazole
CID 42640237
2-[3-chloro-1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-3H-benzimidazole-5-carboxylic acid
CID 68875766
4-(6-fluoro-1H-benzimidazol-2-yl)-1-(4-piperidin-4-ylbutyl)benzimidazole
CID 66741019
methyl 2-[6-[methyl-[3-(1-methylpiperidin-4-yl)propyl]amino]-3-pyridinyl]-3H-benzimidazole-5-carboxylate
CID 24751754
2-[4-[3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 44526314
methyl [2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazol-5-yl] carbonate
CID 68657468
2-[6-[2-(2-hydroxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenol
CID 159684416
5-(6-methoxy-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
CID 24804548
2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-6-[2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-3H-indol-6-yl]-1H-benzimidazole
CID 159401403
1-methyl-4-[3-[3-phenyl-4-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]phenoxy]propyl]piperidine
CID 67436582
[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-phenyl-1H-benzimidazol-2-yl)methanone
CID 58646802
5-(6-tert-butyl-1H-benzimidazol-2-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]-1,2-dihydropyridin-2-amine
CID 143556403

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-6-phenyl-1H-benzimidazole?
The IUPAC name of 2-[1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-6-phenyl-1H-benzimidazole (CID 141392150) is 2-[1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-6-phenyl-1H-benzimidazole.
What is the SMILES notation for 2-[1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-6-phenyl-1H-benzimidazole?
The canonical SMILES for 2-[1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-6-phenyl-1H-benzimidazole is CN1CCC(CCCCn2ccc3c(-c4nc5ccc(-c6ccccc6)cc5[nH]4)cccc32)CC1.
What is the InChIKey of 2-[1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-6-phenyl-1H-benzimidazole?
The InChIKey is VXCYIATZPSOTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4/c1-34-19-15-23(16-20-34)8-5-6-18-35-21-17-26-27(11-7-12-30(26)35)31-32-28-14-13-25(22-29(28)33-31)24-9-3-2-4-10-24/h2-4,7,9-14,17,21-23H,5-6,8,15-16,18-20H2,1H3,(H,32,33).
What are the key properties of 2-[1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-6-phenyl-1H-benzimidazole?
2-[1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-6-phenyl-1H-benzimidazole has a molecular weight of 462.64 g/mol, XLogP of 7.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-6-phenyl-1H-benzimidazole is sourced from PubChem (CID 141392150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).