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

C31H30N4O5 — CID 5026962

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

N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide (PubChem CID 5026962) has the molecular formula C31H30N4O5 and a molecular weight of 538.60 g/mol. Its IUPAC name is N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide
• PubChem CID: 5026962
• Molecular Formula: C31H30N4O5
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.22
• IUPAC Name: N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide
• SMILES: CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(OC)cc1)C(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C31H30N4O5/c1-3-4-19-32(31(37)23-11-15-24(16-12-23)35(38)39)21-29(36)34-27-9-6-5-8-26(27)33-20-7-10-28(33)30(34)22-13-17-25(40-2)18-14-22/h5-18,20,30H,3-4,19,21H2,1-2H3
• InChIKey: DVDQQXSEYRFLOT-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 97.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide?

The IUPAC name of N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide (CID 5026962) is N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide.

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

The canonical SMILES for N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide is CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(OC)cc1)C(=O)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is DVDQQXSEYRFLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O5/c1-3-4-19-32(31(37)23-11-15-24(16-12-23)35(38)39)21-29(36)34-27-9-6-5-8-26(27)33-20-7-10-28(33)30(34)22-13-17-25(40-2)18-14-22/h5-18,20,30H,3-4,19,21H2,1-2H3.

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

N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide has a molecular weight of 538.60 g/mol, XLogP of 5.77, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[2-[4-(4-methoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide is sourced from PubChem (CID 5026962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).