3-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C27H20Cl2N4 — CID 3501404

About 3-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile

3-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 3501404) has the molecular formula C27H20Cl2N4 and a molecular weight of 471.39 g/mol. Its IUPAC name is 3-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 3501404
• Molecular Formula: C27H20Cl2N4
• Molecular Weight: 471.39 g/mol
• Exact Mass: 470.11
• IUPAC Name: 3-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
• SMILES: Cc1cc2nc(C(C#N)=Cc3cn(Cc4c(Cl)cccc4Cl)c4ccccc34)[nH]c2cc1C
• InChI: InChI=1S/C27H20Cl2N4/c1-16-10-24-25(11-17(16)2)32-27(31-24)18(13-30)12-19-14-33(26-9-4-3-6-20(19)26)15-21-22(28)7-5-8-23(21)29/h3-12,14H,15H2,1-2H3,(H,31,32)
• InChIKey: JWPZJAPGEQAWCO-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 57.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.39
LogP ≤ 5	7.55
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 3-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of 3-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 3501404) is 3-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for 3-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The canonical SMILES for 3-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile is Cc1cc2nc(C(C#N)=Cc3cn(Cc4c(Cl)cccc4Cl)c4ccccc34)[nH]c2cc1C.

What is the InChIKey of 3-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

The InChIKey is JWPZJAPGEQAWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N4/c1-16-10-24-25(11-17(16)2)32-27(31-24)18(13-30)12-19-14-33(26-9-4-3-6-20(19)26)15-21-22(28)7-5-8-23(21)29/h3-12,14H,15H2,1-2H3,(H,31,32).

What are the key properties of 3-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?

3-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 471.39 g/mol, XLogP of 7.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 3501404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).