N-[(E)-[1-[(3-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide

C27H26ClN3O — CID 133144118

About N-[(E)-[1-[(3-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide

N-[(E)-[1-[(3-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide (PubChem CID 133144118) has the molecular formula C27H26ClN3O and a molecular weight of 443.98 g/mol. Its IUPAC name is N-[(E)-[1-[(3-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[(E)-[1-[(3-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
• PubChem CID: 133144118
• Molecular Formula: C27H26ClN3O
• Molecular Weight: 443.98 g/mol
• Exact Mass: 443.18
• IUPAC Name: N-[(E)-[1-[(3-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
• SMILES: Cc1ccc(CC(=O)N/N=C/c2c(C)n(Cc3cccc(Cl)c3)c3ccccc23)c(C)c1
• InChI: InChI=1S/C27H26ClN3O/c1-18-11-12-22(19(2)13-18)15-27(32)30-29-16-25-20(3)31(26-10-5-4-9-24(25)26)17-21-7-6-8-23(28)14-21/h4-14,16H,15,17H2,1-3H3,(H,30,32)/b29-16+
• InChIKey: IZSYVYPVKOGOTR-MUFRIFMGSA-N
• XLogP: 5.96
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.98
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[(3-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide?

The IUPAC name of N-[(E)-[1-[(3-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide (CID 133144118) is N-[(E)-[1-[(3-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide.

What is the SMILES notation for N-[(E)-[1-[(3-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide?

The canonical SMILES for N-[(E)-[1-[(3-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide is Cc1ccc(CC(=O)N/N=C/c2c(C)n(Cc3cccc(Cl)c3)c3ccccc23)c(C)c1.

What is the InChIKey of N-[(E)-[1-[(3-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide?

The InChIKey is IZSYVYPVKOGOTR-MUFRIFMGSA-N. The full InChI is InChI=1S/C27H26ClN3O/c1-18-11-12-22(19(2)13-18)15-27(32)30-29-16-25-20(3)31(26-10-5-4-9-24(25)26)17-21-7-6-8-23(28)14-21/h4-14,16H,15,17H2,1-3H3,(H,30,32)/b29-16+.

What are the key properties of N-[(E)-[1-[(3-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide?

N-[(E)-[1-[(3-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide has a molecular weight of 443.98 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[1-[(3-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 133144118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).