2-(1H-benzimidazol-2-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile

C26H20N4 — CID 2959765

About 2-(1H-benzimidazol-2-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile (PubChem CID 2959765) has the molecular formula C26H20N4 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
• PubChem CID: 2959765
• Molecular Formula: C26H20N4
• Molecular Weight: 388.47 g/mol
• Exact Mass: 388.17
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
• SMILES: Cc1ccc(Cn2cc(C=C(C#N)c3nc4ccccc4[nH]3)c3ccccc32)cc1
• InChI: InChI=1S/C26H20N4/c1-18-10-12-19(13-11-18)16-30-17-21(22-6-2-5-9-25(22)30)14-20(15-27)26-28-23-7-3-4-8-24(23)29-26/h2-14,17H,16H2,1H3,(H,28,29)
• InChIKey: WISYUZUETJBECJ-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 57.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.47
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile (CID 2959765) is 2-(1H-benzimidazol-2-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile.

What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile?

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile is Cc1ccc(Cn2cc(C=C(C#N)c3nc4ccccc4[nH]3)c3ccccc32)cc1.

What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile?

The InChIKey is WISYUZUETJBECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4/c1-18-10-12-19(13-11-18)16-30-17-21(22-6-2-5-9-25(22)30)14-20(15-27)26-28-23-7-3-4-8-24(23)29-26/h2-14,17H,16H2,1H3,(H,28,29).

What are the key properties of 2-(1H-benzimidazol-2-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile?

2-(1H-benzimidazol-2-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile has a molecular weight of 388.47 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-yl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 2959765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).