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

C28H21Cl2N3O2 — CID 126377852

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

N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide (PubChem CID 126377852) has the molecular formula C28H21Cl2N3O2 and a molecular weight of 502.40 g/mol. Its IUPAC name is N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
• PubChem CID: 126377852
• Molecular Formula: C28H21Cl2N3O2
• Molecular Weight: 502.40 g/mol
• Exact Mass: 501.10
• IUPAC Name: N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
• SMILES: COc1cc2ccccc2cc1C(=O)N/N=C\c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12
• InChI: InChI=1S/C28H21Cl2N3O2/c1-35-27-13-19-7-3-2-6-18(19)12-24(27)28(34)32-31-15-21-17-33(26-9-5-4-8-23(21)26)16-20-10-11-22(29)14-25(20)30/h2-15,17H,16H2,1H3,(H,32,34)/b31-15-
• InChIKey: PETODKBVLXORMH-BVMLUPFRSA-N
• XLogP: 6.92
• TPSA: 55.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.40
LogP ≤ 5	6.92
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]-3-methoxynaphthalene-2-carboxamide?

The IUPAC name of N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide (CID 126377852) is N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide.

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

The canonical SMILES for N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide is COc1cc2ccccc2cc1C(=O)N/N=C\c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12.

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

The InChIKey is PETODKBVLXORMH-BVMLUPFRSA-N. The full InChI is InChI=1S/C28H21Cl2N3O2/c1-35-27-13-19-7-3-2-6-18(19)12-24(27)28(34)32-31-15-21-17-33(26-9-5-4-8-23(21)26)16-20-10-11-22(29)14-25(20)30/h2-15,17H,16H2,1H3,(H,32,34)/b31-15-.

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

N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide has a molecular weight of 502.40 g/mol, XLogP of 6.92, 6 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]-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 126377852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).