(Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile

C27H22N4O — CID 126398272

About (Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile

(Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile (PubChem CID 126398272) has the molecular formula C27H22N4O and a molecular weight of 418.50 g/mol. Its IUPAC name is (Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
• PubChem CID: 126398272
• Molecular Formula: C27H22N4O
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.18
• IUPAC Name: (Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
• SMILES: COc1ccc2nc(/C(C#N)=C\c3cn(Cc4cccc(C)c4)c4ccccc34)[nH]c2c1
• InChI: InChI=1S/C27H22N4O/c1-18-6-5-7-19(12-18)16-31-17-21(23-8-3-4-9-26(23)31)13-20(15-28)27-29-24-11-10-22(32-2)14-25(24)30-27/h3-14,17H,16H2,1-2H3,(H,29,30)/b20-13-
• InChIKey: ZNXZZKYKSXOILJ-MOSHPQCFSA-N
• XLogP: 5.95
• TPSA: 66.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.50
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile?

The IUPAC name of (Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile (CID 126398272) is (Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile.

What is the SMILES notation for (Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile?

The canonical SMILES for (Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile is COc1ccc2nc(/C(C#N)=C\c3cn(Cc4cccc(C)c4)c4ccccc34)[nH]c2c1.

What is the InChIKey of (Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile?

The InChIKey is ZNXZZKYKSXOILJ-MOSHPQCFSA-N. The full InChI is InChI=1S/C27H22N4O/c1-18-6-5-7-19(12-18)16-31-17-21(23-8-3-4-9-26(23)31)13-20(15-28)27-29-24-11-10-22(32-2)14-25(24)30-27/h3-14,17H,16H2,1-2H3,(H,29,30)/b20-13-.

What are the key properties of (Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile?

(Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile has a molecular weight of 418.50 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 126398272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).