1,3-dibutyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea

C28H33ClN4O2 — CID 42752467

About 1,3-dibutyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea

1,3-dibutyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea (PubChem CID 42752467) has the molecular formula C28H33ClN4O2 and a molecular weight of 493.05 g/mol. Its IUPAC name is 1,3-dibutyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea.

Molecular Properties

• Compound Name: 1,3-dibutyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
• PubChem CID: 42752467
• Molecular Formula: C28H33ClN4O2
• Molecular Weight: 493.05 g/mol
• Exact Mass: 492.23
• IUPAC Name: 1,3-dibutyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
• SMILES: CCCCNC(=O)N(CCCC)CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H33ClN4O2/c1-3-5-17-30-28(35)31(18-6-4-2)20-26(34)33-24-11-8-7-10-23(24)32-19-9-12-25(32)27(33)21-13-15-22(29)16-14-21/h7-16,19,27H,3-6,17-18,20H2,1-2H3,(H,30,35)
• InChIKey: OZRJRUKHPLMBJN-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.05
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea?

The IUPAC name of 1,3-dibutyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea (CID 42752467) is 1,3-dibutyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea.

What is the SMILES notation for 1,3-dibutyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea?

The canonical SMILES for 1,3-dibutyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea is CCCCNC(=O)N(CCCC)CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(Cl)cc1.

What is the InChIKey of 1,3-dibutyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea?

The InChIKey is OZRJRUKHPLMBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O2/c1-3-5-17-30-28(35)31(18-6-4-2)20-26(34)33-24-11-8-7-10-23(24)32-19-9-12-25(32)27(33)21-13-15-22(29)16-14-21/h7-16,19,27H,3-6,17-18,20H2,1-2H3,(H,30,35).

What are the key properties of 1,3-dibutyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea?

1,3-dibutyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea has a molecular weight of 493.05 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dibutyl-1-[2-[4-(4-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea is sourced from PubChem (CID 42752467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).