N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(4-methylphenyl)acetamide

C25H21Cl2N3O — CID 126365049

About N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(4-methylphenyl)acetamide

N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(4-methylphenyl)acetamide (PubChem CID 126365049) has the molecular formula C25H21Cl2N3O and a molecular weight of 450.37 g/mol. Its IUPAC name is N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(4-methylphenyl)acetamide
• PubChem CID: 126365049
• Molecular Formula: C25H21Cl2N3O
• Molecular Weight: 450.37 g/mol
• Exact Mass: 449.11
• IUPAC Name: N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(CC(=O)N/N=C\c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)cc1
• InChI: InChI=1S/C25H21Cl2N3O/c1-17-6-8-18(9-7-17)12-25(31)29-28-14-20-16-30(24-5-3-2-4-22(20)24)15-19-10-11-21(26)13-23(19)27/h2-11,13-14,16H,12,15H2,1H3,(H,29,31)/b28-14-
• InChIKey: CYKWEARRWAKTPH-MUXKCCDJSA-N
• XLogP: 6.00
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.37
LogP ≤ 5	6.00
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-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(4-methylphenyl)acetamide?

The IUPAC name of N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(4-methylphenyl)acetamide (CID 126365049) is N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(4-methylphenyl)acetamide.

What is the SMILES notation for N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(4-methylphenyl)acetamide?

The canonical SMILES for N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(4-methylphenyl)acetamide is Cc1ccc(CC(=O)N/N=C\c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)cc1.

What is the InChIKey of N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(4-methylphenyl)acetamide?

The InChIKey is CYKWEARRWAKTPH-MUXKCCDJSA-N. The full InChI is InChI=1S/C25H21Cl2N3O/c1-17-6-8-18(9-7-17)12-25(31)29-28-14-20-16-30(24-5-3-2-4-22(20)24)15-19-10-11-21(26)13-23(19)27/h2-11,13-14,16H,12,15H2,1H3,(H,29,31)/b28-14-.

What are the key properties of N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(4-methylphenyl)acetamide?

N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(4-methylphenyl)acetamide has a molecular weight of 450.37 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 126365049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).