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

C34H35N5 — CID 90644543

IUPAC1-benzyl-2-[1-[3-(2-methylimidazol-1-yl)propyl]-5-phenyl-2-propan-2-ylpyrrol-3-yl]benzimidazole
SMILESCc1nccn1CCCn1c(-c2ccccc2)cc(-c2nc3ccccc3n2Cc2ccccc2)c1C(C)C
InChIInChI=1S/C34H35N5/c1-25(2)33-29(34-36-30-17-10-11-18-31(30)39(34)24-27-13-6-4-7-14-27)23-32(28-15-8-5-9-16-28)38(33)21-12-20-37-22-19-35-26(37)3/h4-11,13-19,22-23,25H,12,20-21,24H2,1-3H3
InChIKeyUDHNPYZXHSINNV-UHFFFAOYSA-N
MW513.69 g/mol
LogP7.94
Rot. Bonds9

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

1-benzyl-2-[1-[3-(2-methylimidazol-1-yl)propyl]-5-phenyl-2-propan-2-ylpyrrol-3-yl]benzimidazole (PubChem CID 90644543) has the molecular formula C34H35N5 and a molecular weight of 513.69 g/mol. Its IUPAC name is 1-benzyl-2-[1-[3-(2-methylimidazol-1-yl)propyl]-5-phenyl-2-propan-2-ylpyrrol-3-yl]benzimidazole.

Molecular Properties

Compound Name1-benzyl-2-[1-[3-(2-methylimidazol-1-yl)propyl]-5-phenyl-2-propan-2-ylpyrrol-3-yl]benzimidazole
PubChem CID90644543
Molecular FormulaC34H35N5
Molecular Weight513.69 g/mol
Exact Mass513.29
IUPAC Name1-benzyl-2-[1-[3-(2-methylimidazol-1-yl)propyl]-5-phenyl-2-propan-2-ylpyrrol-3-yl]benzimidazole
SMILESCc1nccn1CCCn1c(-c2ccccc2)cc(-c2nc3ccccc3n2Cc2ccccc2)c1C(C)C
InChIInChI=1S/C34H35N5/c1-25(2)33-29(34-36-30-17-10-11-18-31(30)39(34)24-27-13-6-4-7-14-27)23-32(28-15-8-5-9-16-28)38(33)21-12-20-37-22-19-35-26(37)3/h4-11,13-19,22-23,25H,12,20-21,24H2,1-3H3
InChIKeyUDHNPYZXHSINNV-UHFFFAOYSA-N
XLogP7.94
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.69
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[1-[3-(2-methylimidazol-1-yl)propyl]-5-phenyl-2-propan-2-ylpyrrol-3-yl]benzimidazole?
The IUPAC name of 1-benzyl-2-[1-[3-(2-methylimidazol-1-yl)propyl]-5-phenyl-2-propan-2-ylpyrrol-3-yl]benzimidazole (CID 90644543) is 1-benzyl-2-[1-[3-(2-methylimidazol-1-yl)propyl]-5-phenyl-2-propan-2-ylpyrrol-3-yl]benzimidazole.
What is the SMILES notation for 1-benzyl-2-[1-[3-(2-methylimidazol-1-yl)propyl]-5-phenyl-2-propan-2-ylpyrrol-3-yl]benzimidazole?
The canonical SMILES for 1-benzyl-2-[1-[3-(2-methylimidazol-1-yl)propyl]-5-phenyl-2-propan-2-ylpyrrol-3-yl]benzimidazole is Cc1nccn1CCCn1c(-c2ccccc2)cc(-c2nc3ccccc3n2Cc2ccccc2)c1C(C)C.
What is the InChIKey of 1-benzyl-2-[1-[3-(2-methylimidazol-1-yl)propyl]-5-phenyl-2-propan-2-ylpyrrol-3-yl]benzimidazole?
The InChIKey is UDHNPYZXHSINNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5/c1-25(2)33-29(34-36-30-17-10-11-18-31(30)39(34)24-27-13-6-4-7-14-27)23-32(28-15-8-5-9-16-28)38(33)21-12-20-37-22-19-35-26(37)3/h4-11,13-19,22-23,25H,12,20-21,24H2,1-3H3.
What are the key properties of 1-benzyl-2-[1-[3-(2-methylimidazol-1-yl)propyl]-5-phenyl-2-propan-2-ylpyrrol-3-yl]benzimidazole?
1-benzyl-2-[1-[3-(2-methylimidazol-1-yl)propyl]-5-phenyl-2-propan-2-ylpyrrol-3-yl]benzimidazole has a molecular weight of 513.69 g/mol, XLogP of 7.94, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[1-[3-(2-methylimidazol-1-yl)propyl]-5-phenyl-2-propan-2-ylpyrrol-3-yl]benzimidazole is sourced from PubChem (CID 90644543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).