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

C25H23ClN4O — CID 126369473

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

2-(4-chloroanilino)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide (PubChem CID 126369473) has the molecular formula C25H23ClN4O and a molecular weight of 430.94 g/mol. Its IUPAC name is 2-(4-chloroanilino)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloroanilino)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide
• PubChem CID: 126369473
• Molecular Formula: C25H23ClN4O
• Molecular Weight: 430.94 g/mol
• Exact Mass: 430.16
• IUPAC Name: 2-(4-chloroanilino)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide
• SMILES: Cc1ccc(Cn2cc(/C=N\NC(=O)CNc3ccc(Cl)cc3)c3ccccc32)cc1
• InChI: InChI=1S/C25H23ClN4O/c1-18-6-8-19(9-7-18)16-30-17-20(23-4-2-3-5-24(23)30)14-28-29-25(31)15-27-22-12-10-21(26)11-13-22/h2-14,17,27H,15-16H2,1H3,(H,29,31)/b28-14-
• InChIKey: OVVJEGVSALGMJN-MUXKCCDJSA-N
• XLogP: 5.21
• TPSA: 58.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.94
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 2-(4-chloroanilino)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide (CID 126369473) is 2-(4-chloroanilino)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide.

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

The canonical SMILES for 2-(4-chloroanilino)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide is Cc1ccc(Cn2cc(/C=N\NC(=O)CNc3ccc(Cl)cc3)c3ccccc32)cc1.

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

The InChIKey is OVVJEGVSALGMJN-MUXKCCDJSA-N. The full InChI is InChI=1S/C25H23ClN4O/c1-18-6-8-19(9-7-18)16-30-17-20(23-4-2-3-5-24(23)30)14-28-29-25(31)15-27-22-12-10-21(26)11-13-22/h2-14,17,27H,15-16H2,1H3,(H,29,31)/b28-14-.

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

2-(4-chloroanilino)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide has a molecular weight of 430.94 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloroanilino)-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 126369473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).