N-butyl-4-nitro-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]benzamide

C30H28N4O4 — CID 3913867

About N-butyl-4-nitro-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]benzamide

N-butyl-4-nitro-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]benzamide (PubChem CID 3913867) has the molecular formula C30H28N4O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is N-butyl-4-nitro-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: N-butyl-4-nitro-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]benzamide
• PubChem CID: 3913867
• Molecular Formula: C30H28N4O4
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.21
• IUPAC Name: N-butyl-4-nitro-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]benzamide
• SMILES: CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C30H28N4O4/c1-2-3-19-31(30(36)23-15-17-24(18-16-23)34(37)38)21-28(35)33-26-13-8-7-12-25(26)32-20-9-14-27(32)29(33)22-10-5-4-6-11-22/h4-18,20,29H,2-3,19,21H2,1H3
• InChIKey: ZAPUBLDBOUSZMX-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 88.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 N-butyl-4-nitro-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]benzamide?

The IUPAC name of N-butyl-4-nitro-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]benzamide (CID 3913867) is N-butyl-4-nitro-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]benzamide.

What is the SMILES notation for N-butyl-4-nitro-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]benzamide?

The canonical SMILES for N-butyl-4-nitro-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]benzamide is CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-butyl-4-nitro-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]benzamide?

The InChIKey is ZAPUBLDBOUSZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4/c1-2-3-19-31(30(36)23-15-17-24(18-16-23)34(37)38)21-28(35)33-26-13-8-7-12-25(26)32-20-9-14-27(32)29(33)22-10-5-4-6-11-22/h4-18,20,29H,2-3,19,21H2,1H3.

What are the key properties of N-butyl-4-nitro-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]benzamide?

N-butyl-4-nitro-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]benzamide has a molecular weight of 508.58 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-4-nitro-N-[2-oxo-2-(4-phenyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)ethyl]benzamide is sourced from PubChem (CID 3913867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).