4-butoxy-N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide

C33H32FN3O3 — CID 42659625

About 4-butoxy-N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide

4-butoxy-N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide (PubChem CID 42659625) has the molecular formula C33H32FN3O3 and a molecular weight of 537.64 g/mol. Its IUPAC name is 4-butoxy-N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 4-butoxy-N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide
• PubChem CID: 42659625
• Molecular Formula: C33H32FN3O3
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.24
• IUPAC Name: 4-butoxy-N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide
• SMILES: CCCCOc1ccc(C(=O)N(CC(=O)N2c3ccccc3-n3cccc3C2c2ccc(F)cc2)C2CC2)cc1
• InChI: InChI=1S/C33H32FN3O3/c1-2-3-21-40-27-18-12-24(13-19-27)33(39)36(26-16-17-26)22-31(38)37-29-8-5-4-7-28(29)35-20-6-9-30(35)32(37)23-10-14-25(34)15-11-23/h4-15,18-20,26,32H,2-3,16-17,21-22H2,1H3
• InChIKey: GTXQLNHIOVSJIV-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide?

The IUPAC name of 4-butoxy-N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide (CID 42659625) is 4-butoxy-N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide.

What is the SMILES notation for 4-butoxy-N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide?

The canonical SMILES for 4-butoxy-N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide is CCCCOc1ccc(C(=O)N(CC(=O)N2c3ccccc3-n3cccc3C2c2ccc(F)cc2)C2CC2)cc1.

What is the InChIKey of 4-butoxy-N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide?

The InChIKey is GTXQLNHIOVSJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O3/c1-2-3-21-40-27-18-12-24(13-19-27)33(39)36(26-16-17-26)22-31(38)37-29-8-5-4-7-28(29)35-20-6-9-30(35)32(37)23-10-14-25(34)15-11-23/h4-15,18-20,26,32H,2-3,16-17,21-22H2,1H3.

What are the key properties of 4-butoxy-N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide?

4-butoxy-N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 537.64 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 42659625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).