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

C25H16Cl2N4 — CID 2849770

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

2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile (PubChem CID 2849770) has the molecular formula C25H16Cl2N4 and a molecular weight of 443.34 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
• PubChem CID: 2849770
• Molecular Formula: C25H16Cl2N4
• Molecular Weight: 443.34 g/mol
• Exact Mass: 442.08
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
• SMILES: N#CC(=Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C25H16Cl2N4/c26-19-10-9-16(21(27)12-19)14-31-15-18(20-5-1-4-8-24(20)31)11-17(13-28)25-29-22-6-2-3-7-23(22)30-25/h1-12,15H,14H2,(H,29,30)
• InChIKey: YOBXATDJVYQWQL-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 57.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.34
LogP ≤ 5	6.94
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-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile (CID 2849770) is 2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile.

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

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile is N#CC(=Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12)c1nc2ccccc2[nH]1.

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

The InChIKey is YOBXATDJVYQWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2N4/c26-19-10-9-16(21(27)12-19)14-31-15-18(20-5-1-4-8-24(20)31)11-17(13-28)25-29-22-6-2-3-7-23(22)30-25/h1-12,15H,14H2,(H,29,30).

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

2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile has a molecular weight of 443.34 g/mol, XLogP of 6.94, 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-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 2849770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).