N-butyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide

C31H30N4O4 — CID 4014244

About N-butyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide

N-butyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide (PubChem CID 4014244) has the molecular formula C31H30N4O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is N-butyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-butyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide
• PubChem CID: 4014244
• Molecular Formula: C31H30N4O4
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.23
• IUPAC Name: N-butyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide
• SMILES: CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1cccc(C)c1)C(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C31H30N4O4/c1-3-4-18-32(31(37)23-14-16-25(17-15-23)35(38)39)21-29(36)34-27-12-6-5-11-26(27)33-19-8-13-28(33)30(34)24-10-7-9-22(2)20-24/h5-17,19-20,30H,3-4,18,21H2,1-2H3
• InChIKey: VZSWCYKXUYMHJQ-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 88.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	6.07
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-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide?

The IUPAC name of N-butyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide (CID 4014244) is N-butyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide.

What is the SMILES notation for N-butyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide?

The canonical SMILES for N-butyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide is CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1cccc(C)c1)C(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-butyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide?

The InChIKey is VZSWCYKXUYMHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4/c1-3-4-18-32(31(37)23-14-16-25(17-15-23)35(38)39)21-29(36)34-27-12-6-5-11-26(27)33-19-8-13-28(33)30(34)24-10-7-9-22(2)20-24/h5-17,19-20,30H,3-4,18,21H2,1-2H3.

What are the key properties of N-butyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide?

N-butyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide has a molecular weight of 522.61 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide is sourced from PubChem (CID 4014244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).