2-amino-1-[(3-chlorophenyl)methylideneamino]-N-(3-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

C25H19ClN6O — CID 2035162

About 2-amino-1-[(3-chlorophenyl)methylideneamino]-N-(3-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-[(3-chlorophenyl)methylideneamino]-N-(3-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 2035162) has the molecular formula C25H19ClN6O and a molecular weight of 454.92 g/mol. Its IUPAC name is 2-amino-1-[(3-chlorophenyl)methylideneamino]-N-(3-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-1-[(3-chlorophenyl)methylideneamino]-N-(3-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
• PubChem CID: 2035162
• Molecular Formula: C25H19ClN6O
• Molecular Weight: 454.92 g/mol
• Exact Mass: 454.13
• IUPAC Name: 2-amino-1-[(3-chlorophenyl)methylideneamino]-N-(3-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
• SMILES: Cc1cccc(NC(=O)c2c(N)n(N=Cc3cccc(Cl)c3)c3nc4ccccc4nc23)c1
• InChI: InChI=1S/C25H19ClN6O/c1-15-6-4-9-18(12-15)29-25(33)21-22-24(31-20-11-3-2-10-19(20)30-22)32(23(21)27)28-14-16-7-5-8-17(26)13-16/h2-14H,27H2,1H3,(H,29,33)
• InChIKey: BGXWHGVOTJNTDY-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 98.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.92
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3-chlorophenyl)methylideneamino]-N-(3-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The IUPAC name of 2-amino-1-[(3-chlorophenyl)methylideneamino]-N-(3-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 2035162) is 2-amino-1-[(3-chlorophenyl)methylideneamino]-N-(3-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

What is the SMILES notation for 2-amino-1-[(3-chlorophenyl)methylideneamino]-N-(3-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The canonical SMILES for 2-amino-1-[(3-chlorophenyl)methylideneamino]-N-(3-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is Cc1cccc(NC(=O)c2c(N)n(N=Cc3cccc(Cl)c3)c3nc4ccccc4nc23)c1.

What is the InChIKey of 2-amino-1-[(3-chlorophenyl)methylideneamino]-N-(3-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The InChIKey is BGXWHGVOTJNTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN6O/c1-15-6-4-9-18(12-15)29-25(33)21-22-24(31-20-11-3-2-10-19(20)30-22)32(23(21)27)28-14-16-7-5-8-17(26)13-16/h2-14H,27H2,1H3,(H,29,33).

What are the key properties of 2-amino-1-[(3-chlorophenyl)methylideneamino]-N-(3-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?

2-amino-1-[(3-chlorophenyl)methylideneamino]-N-(3-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 454.92 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[(3-chlorophenyl)methylideneamino]-N-(3-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 2035162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).