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

C29H36N4O2 — CID 3274495

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

1,3-dibutyl-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea (PubChem CID 3274495) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is 1,3-dibutyl-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea.

Molecular Properties

• Compound Name: 1,3-dibutyl-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
• PubChem CID: 3274495
• Molecular Formula: C29H36N4O2
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.28
• IUPAC Name: 1,3-dibutyl-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
• SMILES: CCCCNC(=O)N(CCCC)CC(=O)N1c2ccccc2-n2cccc2C1c1cccc(C)c1
• InChI: InChI=1S/C29H36N4O2/c1-4-6-17-30-29(35)31(18-7-5-2)21-27(34)33-25-15-9-8-14-24(25)32-19-11-16-26(32)28(33)23-13-10-12-22(3)20-23/h8-16,19-20,28H,4-7,17-18,21H2,1-3H3,(H,30,35)
• InChIKey: LLUFBRHJMABABS-UHFFFAOYSA-N
• XLogP: 5.83
• 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	472.63
LogP ≤ 5	5.83
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-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea?

The IUPAC name of 1,3-dibutyl-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea (CID 3274495) is 1,3-dibutyl-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea.

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

The canonical SMILES for 1,3-dibutyl-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea is CCCCNC(=O)N(CCCC)CC(=O)N1c2ccccc2-n2cccc2C1c1cccc(C)c1.

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

The InChIKey is LLUFBRHJMABABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-4-6-17-30-29(35)31(18-7-5-2)21-27(34)33-25-15-9-8-14-24(25)32-19-11-16-26(32)28(33)23-13-10-12-22(3)20-23/h8-16,19-20,28H,4-7,17-18,21H2,1-3H3,(H,30,35).

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

1,3-dibutyl-1-[2-[4-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea has a molecular weight of 472.63 g/mol, XLogP of 5.83, 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-(3-methylphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea is sourced from PubChem (CID 3274495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).