3-benzyl-1-butyl-1-[2-[4-(furan-2-yl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea

C29H30N4O3 — CID 42752513

About 3-benzyl-1-butyl-1-[2-[4-(furan-2-yl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea

3-benzyl-1-butyl-1-[2-[4-(furan-2-yl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea (PubChem CID 42752513) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is 3-benzyl-1-butyl-1-[2-[4-(furan-2-yl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea.

Molecular Properties

• Compound Name: 3-benzyl-1-butyl-1-[2-[4-(furan-2-yl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
• PubChem CID: 42752513
• Molecular Formula: C29H30N4O3
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.23
• IUPAC Name: 3-benzyl-1-butyl-1-[2-[4-(furan-2-yl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
• SMILES: CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccco1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C29H30N4O3/c1-2-3-17-31(29(35)30-20-22-11-5-4-6-12-22)21-27(34)33-24-14-8-7-13-23(24)32-18-9-15-25(32)28(33)26-16-10-19-36-26/h4-16,18-19,28H,2-3,17,20-21H2,1H3,(H,30,35)
• InChIKey: ISZGEEACKIJIAO-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 70.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-benzyl-1-butyl-1-[2-[4-(furan-2-yl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea (CID 42752513) is 3-benzyl-1-butyl-1-[2-[4-(furan-2-yl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea.

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

The canonical SMILES for 3-benzyl-1-butyl-1-[2-[4-(furan-2-yl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea is CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1ccco1)C(=O)NCc1ccccc1.

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

The InChIKey is ISZGEEACKIJIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-2-3-17-31(29(35)30-20-22-11-5-4-6-12-22)21-27(34)33-24-14-8-7-13-23(24)32-18-9-15-25(32)28(33)26-16-10-19-36-26/h4-16,18-19,28H,2-3,17,20-21H2,1H3,(H,30,35).

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

3-benzyl-1-butyl-1-[2-[4-(furan-2-yl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea has a molecular weight of 482.58 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-1-butyl-1-[2-[4-(furan-2-yl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea is sourced from PubChem (CID 42752513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).