(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride

C23H21ClN4O — CID 163326720

About (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride

(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride (PubChem CID 163326720) has the molecular formula C23H21ClN4O and a molecular weight of 404.90 g/mol. Its IUPAC name is (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride.

Molecular Properties

• Compound Name: (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride
• PubChem CID: 163326720
• Molecular Formula: C23H21ClN4O
• Molecular Weight: 404.90 g/mol
• Exact Mass: 404.14
• IUPAC Name: (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride
• SMILES: COc1ccc2nc(/C(C#N)=C/c3cc(C)n(-c4ccccc4)c3C)[nH]c2c1.Cl
• InChI: InChI=1S/C23H20N4O.ClH/c1-15-11-17(16(2)27(15)19-7-5-4-6-8-19)12-18(14-24)23-25-21-10-9-20(28-3)13-22(21)26-23;/h4-13H,1-3H3,(H,25,26);1H/b18-12+
• InChIKey: VIWOYKWVZMOFQK-XMMWENQYSA-N
• XLogP: 5.47
• TPSA: 66.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.90
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride?

The IUPAC name of (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride (CID 163326720) is (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride.

What is the SMILES notation for (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride?

The canonical SMILES for (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride is COc1ccc2nc(/C(C#N)=C/c3cc(C)n(-c4ccccc4)c3C)[nH]c2c1.Cl.

What is the InChIKey of (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride?

The InChIKey is VIWOYKWVZMOFQK-XMMWENQYSA-N. The full InChI is InChI=1S/C23H20N4O.ClH/c1-15-11-17(16(2)27(15)19-7-5-4-6-8-19)12-18(14-24)23-25-21-10-9-20(28-3)13-22(21)26-23;/h4-13H,1-3H3,(H,25,26);1H/b18-12+;.

What are the key properties of (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride?

(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride has a molecular weight of 404.90 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride is sourced from PubChem (CID 163326720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).