1-(cyclopropylmethyl)-2-[1-[3-(2-methylimidazol-1-yl)propyl]-5-phenyl-2-propan-2-ylpyrrol-3-yl]benzimidazole

C31H35N5 — CID 90644541

IUPAC1-(cyclopropylmethyl)-2-[1-[3-(2-methylimidazol-1-yl)propyl]-5-phenyl-2-propan-2-ylpyrrol-3-yl]benzimidazole
SMILESCc1nccn1CCCn1c(-c2ccccc2)cc(-c2nc3ccccc3n2CC2CC2)c1C(C)C
InChIInChI=1S/C31H35N5/c1-22(2)30-26(31-33-27-12-7-8-13-28(27)36(31)21-24-14-15-24)20-29(25-10-5-4-6-11-25)35(30)18-9-17-34-19-16-32-23(34)3/h4-8,10-13,16,19-20,22,24H,9,14-15,17-18,21H2,1-3H3
InChIKeyPTGCBGFPNHVJIE-UHFFFAOYSA-N
MW477.66 g/mol
LogP7.30
Rot. Bonds9

About 1-(cyclopropylmethyl)-2-[1-[3-(2-methylimidazol-1-yl)propyl]-5-phenyl-2-propan-2-ylpyrrol-3-yl]benzimidazole

1-(cyclopropylmethyl)-2-[1-[3-(2-methylimidazol-1-yl)propyl]-5-phenyl-2-propan-2-ylpyrrol-3-yl]benzimidazole (PubChem CID 90644541) has the molecular formula C31H35N5 and a molecular weight of 477.66 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-[1-[3-(2-methylimidazol-1-yl)propyl]-5-phenyl-2-propan-2-ylpyrrol-3-yl]benzimidazole.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-[1-[3-(2-methylimidazol-1-yl)propyl]-5-phenyl-2-propan-2-ylpyrrol-3-yl]benzimidazole
PubChem CID90644541
Molecular FormulaC31H35N5
Molecular Weight477.66 g/mol
Exact Mass477.29
IUPAC Name1-(cyclopropylmethyl)-2-[1-[3-(2-methylimidazol-1-yl)propyl]-5-phenyl-2-propan-2-ylpyrrol-3-yl]benzimidazole
SMILESCc1nccn1CCCn1c(-c2ccccc2)cc(-c2nc3ccccc3n2CC2CC2)c1C(C)C
InChIInChI=1S/C31H35N5/c1-22(2)30-26(31-33-27-12-7-8-13-28(27)36(31)21-24-14-15-24)20-29(25-10-5-4-6-11-25)35(30)18-9-17-34-19-16-32-23(34)3/h4-8,10-13,16,19-20,22,24H,9,14-15,17-18,21H2,1-3H3
InChIKeyPTGCBGFPNHVJIE-UHFFFAOYSA-N
XLogP7.30
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.66
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 1530
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N-[(1-benzylbenzimidazol-2-yl)methyl]-1-(2-piperidin-1-ylethyl)benzimidazol-2-amine
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FK-739
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CID 786430
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CID 1350539
UK 34787
CID 194468
1-Ethyl-3-imidazol-1-ylmethyl-1H-indole
CID 10331244
1-Cyclopropyl-5,6-difluoro-2-(5-fluoro-4-methyl-3-pyridinyl)benzimidazole
CID 56645571
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CID 68053567
1-Cyclopropyl-2-(4,5-dimethyl-3-pyridinyl)-5,6-difluorobenzimidazole
CID 68053729

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-[1-[3-(2-methylimidazol-1-yl)propyl]-5-phenyl-2-propan-2-ylpyrrol-3-yl]benzimidazole?
The IUPAC name of 1-(cyclopropylmethyl)-2-[1-[3-(2-methylimidazol-1-yl)propyl]-5-phenyl-2-propan-2-ylpyrrol-3-yl]benzimidazole (CID 90644541) is 1-(cyclopropylmethyl)-2-[1-[3-(2-methylimidazol-1-yl)propyl]-5-phenyl-2-propan-2-ylpyrrol-3-yl]benzimidazole.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-[1-[3-(2-methylimidazol-1-yl)propyl]-5-phenyl-2-propan-2-ylpyrrol-3-yl]benzimidazole?
The canonical SMILES for 1-(cyclopropylmethyl)-2-[1-[3-(2-methylimidazol-1-yl)propyl]-5-phenyl-2-propan-2-ylpyrrol-3-yl]benzimidazole is Cc1nccn1CCCn1c(-c2ccccc2)cc(-c2nc3ccccc3n2CC2CC2)c1C(C)C.
What is the InChIKey of 1-(cyclopropylmethyl)-2-[1-[3-(2-methylimidazol-1-yl)propyl]-5-phenyl-2-propan-2-ylpyrrol-3-yl]benzimidazole?
The InChIKey is PTGCBGFPNHVJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5/c1-22(2)30-26(31-33-27-12-7-8-13-28(27)36(31)21-24-14-15-24)20-29(25-10-5-4-6-11-25)35(30)18-9-17-34-19-16-32-23(34)3/h4-8,10-13,16,19-20,22,24H,9,14-15,17-18,21H2,1-3H3.
What are the key properties of 1-(cyclopropylmethyl)-2-[1-[3-(2-methylimidazol-1-yl)propyl]-5-phenyl-2-propan-2-ylpyrrol-3-yl]benzimidazole?
1-(cyclopropylmethyl)-2-[1-[3-(2-methylimidazol-1-yl)propyl]-5-phenyl-2-propan-2-ylpyrrol-3-yl]benzimidazole has a molecular weight of 477.66 g/mol, XLogP of 7.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-[1-[3-(2-methylimidazol-1-yl)propyl]-5-phenyl-2-propan-2-ylpyrrol-3-yl]benzimidazole is sourced from PubChem (CID 90644541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).