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

C28H26N4O5 — CID 42751918

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

N-butyl-N-[2-[4-(furan-2-yl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide (PubChem CID 42751918) has the molecular formula C28H26N4O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is N-butyl-N-[2-[4-(furan-2-yl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-butyl-N-[2-[4-(furan-2-yl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide
• PubChem CID: 42751918
• Molecular Formula: C28H26N4O5
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.19
• IUPAC Name: N-butyl-N-[2-[4-(furan-2-yl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide
• SMILES: CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccco1)C(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H26N4O5/c1-2-3-16-29(28(34)20-12-14-21(15-13-20)32(35)36)19-26(33)31-23-9-5-4-8-22(23)30-17-6-10-24(30)27(31)25-11-7-18-37-25/h4-15,17-18,27H,2-3,16,19H2,1H3
• InChIKey: KTIFSCZNXHBVEP-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 101.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	5.36
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-(furan-2-yl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide?

The IUPAC name of N-butyl-N-[2-[4-(furan-2-yl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide (CID 42751918) is N-butyl-N-[2-[4-(furan-2-yl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide.

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

The canonical SMILES for N-butyl-N-[2-[4-(furan-2-yl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide is CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccco1)C(=O)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is KTIFSCZNXHBVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O5/c1-2-3-16-29(28(34)20-12-14-21(15-13-20)32(35)36)19-26(33)31-23-9-5-4-8-22(23)30-17-6-10-24(30)27(31)25-11-7-18-37-25/h4-15,17-18,27H,2-3,16,19H2,1H3.

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

N-butyl-N-[2-[4-(furan-2-yl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide has a molecular weight of 498.54 g/mol, XLogP of 5.36, 8 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-(furan-2-yl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-nitrobenzamide is sourced from PubChem (CID 42751918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).