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

C32H22Cl2N4 — CID 126339698

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

(E)-2-(1-benzylbenzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile (PubChem CID 126339698) has the molecular formula C32H22Cl2N4 and a molecular weight of 533.46 g/mol. Its IUPAC name is (E)-2-(1-benzylbenzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(1-benzylbenzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
• PubChem CID: 126339698
• Molecular Formula: C32H22Cl2N4
• Molecular Weight: 533.46 g/mol
• Exact Mass: 532.12
• IUPAC Name: (E)-2-(1-benzylbenzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
• SMILES: N#C/C(=C\c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12)c1nc2ccccc2n1Cc1ccccc1
• InChI: InChI=1S/C32H22Cl2N4/c33-26-15-14-23(28(34)17-26)20-37-21-25(27-10-4-6-12-30(27)37)16-24(18-35)32-36-29-11-5-7-13-31(29)38(32)19-22-8-2-1-3-9-22/h1-17,21H,19-20H2/b24-16+
• InChIKey: KIYGXHRIYGWNPP-LFVJCYFKSA-N
• XLogP: 8.46
• TPSA: 46.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.46
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1-benzylbenzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile?

The IUPAC name of (E)-2-(1-benzylbenzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile (CID 126339698) is (E)-2-(1-benzylbenzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile.

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

The canonical SMILES for (E)-2-(1-benzylbenzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile is N#C/C(=C\c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12)c1nc2ccccc2n1Cc1ccccc1.

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

The InChIKey is KIYGXHRIYGWNPP-LFVJCYFKSA-N. The full InChI is InChI=1S/C32H22Cl2N4/c33-26-15-14-23(28(34)17-26)20-37-21-25(27-10-4-6-12-30(27)37)16-24(18-35)32-36-29-11-5-7-13-31(29)38(32)19-22-8-2-1-3-9-22/h1-17,21H,19-20H2/b24-16+.

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

(E)-2-(1-benzylbenzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile has a molecular weight of 533.46 g/mol, XLogP of 8.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1-benzylbenzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 126339698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).