2-amino-1-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

C27H24N6O2 — CID 6889289

About 2-amino-1-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 6889289) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 2-amino-1-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-1-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
• PubChem CID: 6889289
• Molecular Formula: C27H24N6O2
• Molecular Weight: 464.53 g/mol
• Exact Mass: 464.20
• IUPAC Name: 2-amino-1-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
• SMILES: CCOc1ccc(/C=N/n2c(N)c(C(=O)Nc3ccc(C)cc3)c3nc4ccccc4nc32)cc1
• InChI: InChI=1S/C27H24N6O2/c1-3-35-20-14-10-18(11-15-20)16-29-33-25(28)23(27(34)30-19-12-8-17(2)9-13-19)24-26(33)32-22-7-5-4-6-21(22)31-24/h4-16H,3,28H2,1-2H3,(H,30,34)/b29-16+
• InChIKey: OMGMKLSAZPZRRB-MUFRIFMGSA-N
• XLogP: 5.01
• TPSA: 107.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.53
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The IUPAC name of 2-amino-1-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 6889289) is 2-amino-1-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

What is the SMILES notation for 2-amino-1-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The canonical SMILES for 2-amino-1-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is CCOc1ccc(/C=N/n2c(N)c(C(=O)Nc3ccc(C)cc3)c3nc4ccccc4nc32)cc1.

What is the InChIKey of 2-amino-1-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The InChIKey is OMGMKLSAZPZRRB-MUFRIFMGSA-N. The full InChI is InChI=1S/C27H24N6O2/c1-3-35-20-14-10-18(11-15-20)16-29-33-25(28)23(27(34)30-19-12-8-17(2)9-13-19)24-26(33)32-22-7-5-4-6-21(22)31-24/h4-16H,3,28H2,1-2H3,(H,30,34)/b29-16+.

What are the key properties of 2-amino-1-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?

2-amino-1-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 464.53 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 6889289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).