2-amino-1-(2-methoxy-5-nitrophenyl)-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

C23H24N6O4 — CID 1423583

About 2-amino-1-(2-methoxy-5-nitrophenyl)-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-(2-methoxy-5-nitrophenyl)-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 1423583) has the molecular formula C23H24N6O4 and a molecular weight of 448.48 g/mol. Its IUPAC name is 2-amino-1-(2-methoxy-5-nitrophenyl)-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-1-(2-methoxy-5-nitrophenyl)-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
• PubChem CID: 1423583
• Molecular Formula: C23H24N6O4
• Molecular Weight: 448.48 g/mol
• Exact Mass: 448.19
• IUPAC Name: 2-amino-1-(2-methoxy-5-nitrophenyl)-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
• SMILES: COc1ccc([N+](=O)[O-])cc1-n1c(N)c(C(=O)NCCC(C)C)c2nc3ccccc3nc21
• InChI: InChI=1S/C23H24N6O4/c1-13(2)10-11-25-23(30)19-20-22(27-16-7-5-4-6-15(16)26-20)28(21(19)24)17-12-14(29(31)32)8-9-18(17)33-3/h4-9,12-13H,10-11,24H2,1-3H3,(H,25,30)
• InChIKey: LBLYJMIYTVSABC-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 138.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.48
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2-methoxy-5-nitrophenyl)-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The IUPAC name of 2-amino-1-(2-methoxy-5-nitrophenyl)-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 1423583) is 2-amino-1-(2-methoxy-5-nitrophenyl)-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

What is the SMILES notation for 2-amino-1-(2-methoxy-5-nitrophenyl)-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The canonical SMILES for 2-amino-1-(2-methoxy-5-nitrophenyl)-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is COc1ccc([N+](=O)[O-])cc1-n1c(N)c(C(=O)NCCC(C)C)c2nc3ccccc3nc21.

What is the InChIKey of 2-amino-1-(2-methoxy-5-nitrophenyl)-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The InChIKey is LBLYJMIYTVSABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4/c1-13(2)10-11-25-23(30)19-20-22(27-16-7-5-4-6-15(16)26-20)28(21(19)24)17-12-14(29(31)32)8-9-18(17)33-3/h4-9,12-13H,10-11,24H2,1-3H3,(H,25,30).

What are the key properties of 2-amino-1-(2-methoxy-5-nitrophenyl)-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?

2-amino-1-(2-methoxy-5-nitrophenyl)-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 448.48 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(2-methoxy-5-nitrophenyl)-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 1423583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).