2-(1-benzofuran-2-yl)-N-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-3H-benzimidazole-5-carboxamide

C32H33N9O4 — CID 164609671

IUPAC2-(1-benzofuran-2-yl)-N-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-3H-benzimidazole-5-carboxamide
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)c2nc(NC(=O)c3ccc4nc(-c5cc6ccccc6o5)[nH]c4c3)cn2C)cn1C
InChIInChI=1S/C32H33N9O4/c1-39(2)13-7-12-33-31(43)24-16-21(17-40(24)3)34-32(44)29-37-27(18-41(29)4)38-30(42)20-10-11-22-23(14-20)36-28(35-22)26-15-19-8-5-6-9-25(19)45-26/h5-6,8-11,14-18H,7,12-13H2,1-4H3,(H,33,43)(H,34,44)(H,35,36)(H,38,42)
InChIKeyAWUHTQBWJJGWLO-UHFFFAOYSA-N
MW607.68 g/mol
LogP4.23
Rot. Bonds10

About 2-(1-benzofuran-2-yl)-N-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-3H-benzimidazole-5-carboxamide

2-(1-benzofuran-2-yl)-N-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-3H-benzimidazole-5-carboxamide (PubChem CID 164609671) has the molecular formula C32H33N9O4 and a molecular weight of 607.68 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-N-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-N-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-3H-benzimidazole-5-carboxamide
PubChem CID164609671
Molecular FormulaC32H33N9O4
Molecular Weight607.68 g/mol
Exact Mass607.27
IUPAC Name2-(1-benzofuran-2-yl)-N-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-3H-benzimidazole-5-carboxamide
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)c2nc(NC(=O)c3ccc4nc(-c5cc6ccccc6o5)[nH]c4c3)cn2C)cn1C
InChIInChI=1S/C32H33N9O4/c1-39(2)13-7-12-33-31(43)24-16-21(17-40(24)3)34-32(44)29-37-27(18-41(29)4)38-30(42)20-10-11-22-23(14-20)36-28(35-22)26-15-19-8-5-6-9-25(19)45-26/h5-6,8-11,14-18H,7,12-13H2,1-4H3,(H,33,43)(H,34,44)(H,35,36)(H,38,42)
InChIKeyAWUHTQBWJJGWLO-UHFFFAOYSA-N
XLogP4.23
TPSA155.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.68
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-N-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(1-benzofuran-2-yl)-N-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-3H-benzimidazole-5-carboxamide (CID 164609671) is 2-(1-benzofuran-2-yl)-N-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-N-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(1-benzofuran-2-yl)-N-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-3H-benzimidazole-5-carboxamide is CN(C)CCCNC(=O)c1cc(NC(=O)c2nc(NC(=O)c3ccc4nc(-c5cc6ccccc6o5)[nH]c4c3)cn2C)cn1C.
What is the InChIKey of 2-(1-benzofuran-2-yl)-N-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-3H-benzimidazole-5-carboxamide?
The InChIKey is AWUHTQBWJJGWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N9O4/c1-39(2)13-7-12-33-31(43)24-16-21(17-40(24)3)34-32(44)29-37-27(18-41(29)4)38-30(42)20-10-11-22-23(14-20)36-28(35-22)26-15-19-8-5-6-9-25(19)45-26/h5-6,8-11,14-18H,7,12-13H2,1-4H3,(H,33,43)(H,34,44)(H,35,36)(H,38,42).
What are the key properties of 2-(1-benzofuran-2-yl)-N-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-3H-benzimidazole-5-carboxamide?
2-(1-benzofuran-2-yl)-N-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-3H-benzimidazole-5-carboxamide has a molecular weight of 607.68 g/mol, XLogP of 4.23, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-N-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 164609671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).