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

C32H31ClN4O6 — CID 3945291

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

N-butyl-4-chloro-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 3945291) has the molecular formula C32H31ClN4O6 and a molecular weight of 603.08 g/mol. Its IUPAC name is N-butyl-4-chloro-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-butyl-4-chloro-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide
• PubChem CID: 3945291
• Molecular Formula: C32H31ClN4O6
• Molecular Weight: 603.08 g/mol
• Exact Mass: 602.19
• IUPAC Name: N-butyl-4-chloro-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide
• SMILES: CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1cc(OC)ccc1OC)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C32H31ClN4O6/c1-4-5-16-34(32(39)21-12-14-24(33)28(18-21)37(40)41)20-30(38)36-26-10-7-6-9-25(26)35-17-8-11-27(35)31(36)23-19-22(42-2)13-15-29(23)43-3/h6-15,17-19,31H,4-5,16,20H2,1-3H3
• InChIKey: LUKRCIGRRFZEKC-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 107.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.08
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-chloro-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide?

The IUPAC name of N-butyl-4-chloro-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide (CID 3945291) is N-butyl-4-chloro-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide.

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

The canonical SMILES for N-butyl-4-chloro-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide is CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1cc(OC)ccc1OC)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.

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

The InChIKey is LUKRCIGRRFZEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN4O6/c1-4-5-16-34(32(39)21-12-14-24(33)28(18-21)37(40)41)20-30(38)36-26-10-7-6-9-25(26)35-17-8-11-27(35)31(36)23-19-22(42-2)13-15-29(23)43-3/h6-15,17-19,31H,4-5,16,20H2,1-3H3.

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

N-butyl-4-chloro-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 603.08 g/mol, XLogP of 6.43, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-4-chloro-N-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 3945291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).