5-bromo-N-[5-[3-(2,5-dihydroxypyrrol-1-yl)propylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide

C30H32BrN5O5 — CID 123310777

About 5-bromo-N-[5-[3-(2,5-dihydroxypyrrol-1-yl)propylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide

5-bromo-N-[5-[3-(2,5-dihydroxypyrrol-1-yl)propylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide (PubChem CID 123310777) has the molecular formula C30H32BrN5O5 and a molecular weight of 622.52 g/mol. Its IUPAC name is 5-bromo-N-[5-[3-(2,5-dihydroxypyrrol-1-yl)propylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[5-[3-(2,5-dihydroxypyrrol-1-yl)propylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide
• PubChem CID: 123310777
• Molecular Formula: C30H32BrN5O5
• Molecular Weight: 622.52 g/mol
• Exact Mass: 621.16
• IUPAC Name: 5-bromo-N-[5-[3-(2,5-dihydroxypyrrol-1-yl)propylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide
• SMILES: Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCn3c(O)ccc3O)cc2NC(=O)c2ccc(Br)o2)CC1
• InChI: InChI=1S/C30H32BrN5O5/c1-20-5-2-3-6-23(20)34-15-17-35(18-16-34)24-8-7-21(19-22(24)33-30(40)25-9-10-26(31)41-25)29(39)32-13-4-14-36-27(37)11-12-28(36)38/h2-3,5-12,19,37-38H,4,13-18H2,1H3,(H,32,39)(H,33,40)
• InChIKey: ITWJDDJYDCLOEI-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 123.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.52
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[5-[3-(2,5-dihydroxypyrrol-1-yl)propylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide?

The IUPAC name of 5-bromo-N-[5-[3-(2,5-dihydroxypyrrol-1-yl)propylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide (CID 123310777) is 5-bromo-N-[5-[3-(2,5-dihydroxypyrrol-1-yl)propylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide.

What is the SMILES notation for 5-bromo-N-[5-[3-(2,5-dihydroxypyrrol-1-yl)propylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide?

The canonical SMILES for 5-bromo-N-[5-[3-(2,5-dihydroxypyrrol-1-yl)propylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide is Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCn3c(O)ccc3O)cc2NC(=O)c2ccc(Br)o2)CC1.

What is the InChIKey of 5-bromo-N-[5-[3-(2,5-dihydroxypyrrol-1-yl)propylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide?

The InChIKey is ITWJDDJYDCLOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrN5O5/c1-20-5-2-3-6-23(20)34-15-17-35(18-16-34)24-8-7-21(19-22(24)33-30(40)25-9-10-26(31)41-25)29(39)32-13-4-14-36-27(37)11-12-28(36)38/h2-3,5-12,19,37-38H,4,13-18H2,1H3,(H,32,39)(H,33,40).

What are the key properties of 5-bromo-N-[5-[3-(2,5-dihydroxypyrrol-1-yl)propylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide?

5-bromo-N-[5-[3-(2,5-dihydroxypyrrol-1-yl)propylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide has a molecular weight of 622.52 g/mol, XLogP of 4.96, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[5-[3-(2,5-dihydroxypyrrol-1-yl)propylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 123310777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).