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

C24H21Cl2N3O — CID 29147830

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

N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine (PubChem CID 29147830) has the molecular formula C24H21Cl2N3O and a molecular weight of 438.36 g/mol. Its IUPAC name is N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine.

Molecular Properties

• Compound Name: N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
• PubChem CID: 29147830
• Molecular Formula: C24H21Cl2N3O
• Molecular Weight: 438.36 g/mol
• Exact Mass: 437.11
• IUPAC Name: N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
• SMILES: COc1ccccc1CN/N=C\c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12
• InChI: InChI=1S/C24H21Cl2N3O/c1-30-24-9-5-2-6-17(24)13-27-28-14-19-16-29(23-8-4-3-7-21(19)23)15-18-10-11-20(25)12-22(18)26/h2-12,14,16,27H,13,15H2,1H3/b28-14-
• InChIKey: PBVSTSKKWILLIG-MUXKCCDJSA-N
• XLogP: 6.13
• TPSA: 38.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.36
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
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 N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine?

The IUPAC name of N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine (CID 29147830) is N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine.

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

The canonical SMILES for N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine is COc1ccccc1CN/N=C\c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12.

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

The InChIKey is PBVSTSKKWILLIG-MUXKCCDJSA-N. The full InChI is InChI=1S/C24H21Cl2N3O/c1-30-24-9-5-2-6-17(24)13-27-28-14-19-16-29(23-8-4-3-7-21(19)23)15-18-10-11-20(25)12-22(18)26/h2-12,14,16,27H,13,15H2,1H3/b28-14-.

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

N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine has a molecular weight of 438.36 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine is sourced from PubChem (CID 29147830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).