4-chloro-N-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide

C23H16Cl3N3O — CID 21379735

About 4-chloro-N-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide

4-chloro-N-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide (PubChem CID 21379735) has the molecular formula C23H16Cl3N3O and a molecular weight of 456.76 g/mol. Its IUPAC name is 4-chloro-N-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide
• PubChem CID: 21379735
• Molecular Formula: C23H16Cl3N3O
• Molecular Weight: 456.76 g/mol
• Exact Mass: 455.04
• IUPAC Name: 4-chloro-N-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide
• SMILES: O=C(N/N=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12)c1ccc(Cl)cc1
• InChI: InChI=1S/C23H16Cl3N3O/c24-18-8-6-16(7-9-18)23(30)28-27-12-17-14-29(22-4-2-1-3-19(17)22)13-15-5-10-20(25)21(26)11-15/h1-12,14H,13H2,(H,28,30)/b27-12+
• InChIKey: FSBLQACUHJWIPH-KKMKTNMSSA-N
• XLogP: 6.41
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.76
LogP ≤ 5	6.41
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-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide?

The IUPAC name of 4-chloro-N-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide (CID 21379735) is 4-chloro-N-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide.

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

The canonical SMILES for 4-chloro-N-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide is O=C(N/N=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12)c1ccc(Cl)cc1.

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

The InChIKey is FSBLQACUHJWIPH-KKMKTNMSSA-N. The full InChI is InChI=1S/C23H16Cl3N3O/c24-18-8-6-16(7-9-18)23(30)28-27-12-17-14-29(22-4-2-1-3-19(17)22)13-15-5-10-20(25)21(26)11-15/h1-12,14H,13H2,(H,28,30)/b27-12+.

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

4-chloro-N-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide has a molecular weight of 456.76 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 21379735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).