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

C37H35N3O2 — CID 3971355

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

N-butyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-phenylbenzamide (PubChem CID 3971355) has the molecular formula C37H35N3O2 and a molecular weight of 553.71 g/mol. Its IUPAC name is N-butyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-butyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-phenylbenzamide
• PubChem CID: 3971355
• Molecular Formula: C37H35N3O2
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.27
• IUPAC Name: N-butyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-phenylbenzamide
• SMILES: CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(C)cc1)C(=O)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C37H35N3O2/c1-3-4-24-38(37(42)31-22-20-29(21-23-31)28-11-6-5-7-12-28)26-35(41)40-33-14-9-8-13-32(33)39-25-10-15-34(39)36(40)30-18-16-27(2)17-19-30/h5-23,25,36H,3-4,24,26H2,1-2H3
• InChIKey: JTYMPZZOCPKBKY-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-butyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-phenylbenzamide (CID 3971355) is N-butyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-phenylbenzamide.

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

The canonical SMILES for N-butyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-phenylbenzamide is CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(C)cc1)C(=O)c1ccc(-c2ccccc2)cc1.

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

The InChIKey is JTYMPZZOCPKBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N3O2/c1-3-4-24-38(37(42)31-22-20-29(21-23-31)28-11-6-5-7-12-28)26-35(41)40-33-14-9-8-13-32(33)39-25-10-15-34(39)36(40)30-18-16-27(2)17-19-30/h5-23,25,36H,3-4,24,26H2,1-2H3.

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

N-butyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-phenylbenzamide has a molecular weight of 553.71 g/mol, XLogP of 7.83, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[2-[4-(4-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-4-phenylbenzamide is sourced from PubChem (CID 3971355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).