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

C24H15Cl2N3O2 — CID 3304288

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

3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 3304288) has the molecular formula C24H15Cl2N3O2 and a molecular weight of 448.31 g/mol. Its IUPAC name is 3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
• PubChem CID: 3304288
• Molecular Formula: C24H15Cl2N3O2
• Molecular Weight: 448.31 g/mol
• Exact Mass: 447.05
• IUPAC Name: 3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
• SMILES: N#CC(=Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H15Cl2N3O2/c25-20-8-5-17(23(26)12-20)14-28-15-19(22-3-1-2-4-24(22)28)11-18(13-27)16-6-9-21(10-7-16)29(30)31/h1-12,15H,14H2
• InChIKey: JPJCMMSIOMSMOP-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 71.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.31
LogP ≤ 5	6.97
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 3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile?

The IUPAC name of 3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile (CID 3304288) is 3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile.

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

The canonical SMILES for 3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile is N#CC(=Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is JPJCMMSIOMSMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2N3O2/c25-20-8-5-17(23(26)12-20)14-28-15-19(22-3-1-2-4-24(22)28)11-18(13-27)16-6-9-21(10-7-16)29(30)31/h1-12,15H,14H2.

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

3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 448.31 g/mol, XLogP of 6.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 3304288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).