(E)-2-(4-methylphenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile

C25H19N3O2 — CID 21375161

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

(E)-2-(4-methylphenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile (PubChem CID 21375161) has the molecular formula C25H19N3O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is (E)-2-(4-methylphenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(4-methylphenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
• PubChem CID: 21375161
• Molecular Formula: C25H19N3O2
• Molecular Weight: 393.45 g/mol
• Exact Mass: 393.15
• IUPAC Name: (E)-2-(4-methylphenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
• SMILES: Cc1ccc(/C(C#N)=C\c2cn(Cc3cccc([N+](=O)[O-])c3)c3ccccc23)cc1
• InChI: InChI=1S/C25H19N3O2/c1-18-9-11-20(12-10-18)21(15-26)14-22-17-27(25-8-3-2-7-24(22)25)16-19-5-4-6-23(13-19)28(29)30/h2-14,17H,16H2,1H3/b21-14-
• InChIKey: VGVGCSXVJWCZFE-STZFKDTASA-N
• XLogP: 5.97
• TPSA: 71.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.45
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (E)-2-(4-methylphenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile?

The IUPAC name of (E)-2-(4-methylphenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile (CID 21375161) is (E)-2-(4-methylphenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile.

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

The canonical SMILES for (E)-2-(4-methylphenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile is Cc1ccc(/C(C#N)=C\c2cn(Cc3cccc([N+](=O)[O-])c3)c3ccccc23)cc1.

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

The InChIKey is VGVGCSXVJWCZFE-STZFKDTASA-N. The full InChI is InChI=1S/C25H19N3O2/c1-18-9-11-20(12-10-18)21(15-26)14-22-17-27(25-8-3-2-7-24(22)25)16-19-5-4-6-23(13-19)28(29)30/h2-14,17H,16H2,1H3/b21-14-.

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

(E)-2-(4-methylphenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile has a molecular weight of 393.45 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(4-methylphenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 21375161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).