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

C28H27BrN4O3 — CID 3458053

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

3-(3-bromophenyl)-1-butyl-1-[2-[4-(furan-2-yl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea (PubChem CID 3458053) has the molecular formula C28H27BrN4O3 and a molecular weight of 547.45 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-butyl-1-[2-[4-(furan-2-yl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea.

Molecular Properties

• Compound Name: 3-(3-bromophenyl)-1-butyl-1-[2-[4-(furan-2-yl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
• PubChem CID: 3458053
• Molecular Formula: C28H27BrN4O3
• Molecular Weight: 547.45 g/mol
• Exact Mass: 546.13
• IUPAC Name: 3-(3-bromophenyl)-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)Nc1cccc(Br)c1
• InChI: InChI=1S/C28H27BrN4O3/c1-2-3-15-31(28(35)30-21-10-6-9-20(29)18-21)19-26(34)33-23-12-5-4-11-22(23)32-16-7-13-24(32)27(33)25-14-8-17-36-25/h4-14,16-18,27H,2-3,15,19H2,1H3,(H,30,35)
• InChIKey: XFDFLFQRSXGMSX-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 70.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.45
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-(3-bromophenyl)-1-butyl-1-[2-[4-(furan-2-yl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea (CID 3458053) is 3-(3-bromophenyl)-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-(3-bromophenyl)-1-butyl-1-[2-[4-(furan-2-yl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea?

The canonical SMILES for 3-(3-bromophenyl)-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)Nc1cccc(Br)c1.

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

The InChIKey is XFDFLFQRSXGMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN4O3/c1-2-3-15-31(28(35)30-21-10-6-9-20(29)18-21)19-26(34)33-23-12-5-4-11-22(23)32-16-7-13-24(32)27(33)25-14-8-17-36-25/h4-14,16-18,27H,2-3,15,19H2,1H3,(H,30,35).

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

3-(3-bromophenyl)-1-butyl-1-[2-[4-(furan-2-yl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea has a molecular weight of 547.45 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromophenyl)-1-butyl-1-[2-[4-(furan-2-yl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea is sourced from PubChem (CID 3458053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).