3-(5-bromo-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one

C26H17BrN2O5 — CID 108604151

About 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one

3-(5-bromo-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one (PubChem CID 108604151) has the molecular formula C26H17BrN2O5 and a molecular weight of 517.34 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one
• PubChem CID: 108604151
• Molecular Formula: C26H17BrN2O5
• Molecular Weight: 517.34 g/mol
• Exact Mass: 516.03
• IUPAC Name: 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one
• SMILES: O=C(C1=C(O)C(=O)N(Cc2ccco2)C1c1c[nH]c2ccccc12)c1cc2cc(Br)ccc2o1
• InChI: InChI=1S/C26H17BrN2O5/c27-15-7-8-20-14(10-15)11-21(34-20)24(30)22-23(18-12-28-19-6-2-1-5-17(18)19)29(26(32)25(22)31)13-16-4-3-9-33-16/h1-12,23,28,31H,13H2
• InChIKey: VKCALJRSOMVNTH-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 99.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.34
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one?

The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one (CID 108604151) is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one.

What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one?

The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(Cc2ccco2)C1c1c[nH]c2ccccc12)c1cc2cc(Br)ccc2o1.

What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one?

The InChIKey is VKCALJRSOMVNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrN2O5/c27-15-7-8-20-14(10-15)11-21(34-20)24(30)22-23(18-12-28-19-6-2-1-5-17(18)19)29(26(32)25(22)31)13-16-4-3-9-33-16/h1-12,23,28,31H,13H2.

What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one?

3-(5-bromo-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one has a molecular weight of 517.34 g/mol, XLogP of 6.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 108604151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).