2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile

C26H19N5O2 — CID 4206251

About 2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile

2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile (PubChem CID 4206251) has the molecular formula C26H19N5O2 and a molecular weight of 433.47 g/mol. Its IUPAC name is 2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
• PubChem CID: 4206251
• Molecular Formula: C26H19N5O2
• Molecular Weight: 433.47 g/mol
• Exact Mass: 433.15
• IUPAC Name: 2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
• SMILES: Cc1ccc2nc(C(C#N)=Cc3cn(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)[nH]c2c1
• InChI: InChI=1S/C26H19N5O2/c1-17-6-11-23-24(12-17)29-26(28-23)19(14-27)13-20-16-30(25-5-3-2-4-22(20)25)15-18-7-9-21(10-8-18)31(32)33/h2-13,16H,15H2,1H3,(H,28,29)
• InChIKey: JJJGOFJXADAPNM-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 100.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.47
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile?

The IUPAC name of 2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile (CID 4206251) is 2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile.

What is the SMILES notation for 2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile?

The canonical SMILES for 2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile is Cc1ccc2nc(C(C#N)=Cc3cn(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)[nH]c2c1.

What is the InChIKey of 2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile?

The InChIKey is JJJGOFJXADAPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O2/c1-17-6-11-23-24(12-17)29-26(28-23)19(14-27)13-20-16-30(25-5-3-2-4-22(20)25)15-18-7-9-21(10-8-18)31(32)33/h2-13,16H,15H2,1H3,(H,28,29).

What are the key properties of 2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile?

2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile has a molecular weight of 433.47 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 4206251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).