4-chloro-N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide

C24H18Cl3N3O — CID 126376160

About 4-chloro-N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide

4-chloro-N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide (PubChem CID 126376160) has the molecular formula C24H18Cl3N3O and a molecular weight of 470.79 g/mol. Its IUPAC name is 4-chloro-N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide
• PubChem CID: 126376160
• Molecular Formula: C24H18Cl3N3O
• Molecular Weight: 470.79 g/mol
• Exact Mass: 469.05
• IUPAC Name: 4-chloro-N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide
• SMILES: Cc1c(/C=N\NC(=O)c2ccc(Cl)cc2)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H18Cl3N3O/c1-15-20(13-28-29-24(31)17-7-9-18(25)10-8-17)19-4-2-3-5-23(19)30(15)14-16-6-11-21(26)22(27)12-16/h2-13H,14H2,1H3,(H,29,31)/b28-13-
• InChIKey: KTCRGLPFBYDSQG-QDTIIGTASA-N
• XLogP: 6.72
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.79
LogP ≤ 5	6.72
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 4-chloro-N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide?

The IUPAC name of 4-chloro-N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide (CID 126376160) is 4-chloro-N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide.

What is the SMILES notation for 4-chloro-N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide?

The canonical SMILES for 4-chloro-N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide is Cc1c(/C=N\NC(=O)c2ccc(Cl)cc2)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 4-chloro-N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide?

The InChIKey is KTCRGLPFBYDSQG-QDTIIGTASA-N. The full InChI is InChI=1S/C24H18Cl3N3O/c1-15-20(13-28-29-24(31)17-7-9-18(25)10-8-17)19-4-2-3-5-23(19)30(15)14-16-6-11-21(26)22(27)12-16/h2-13H,14H2,1H3,(H,29,31)/b28-13-.

What are the key properties of 4-chloro-N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide?

4-chloro-N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide has a molecular weight of 470.79 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 126376160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).