1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(1H-indol-3-yl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

C30H23FN2O5 — CID 108695687

About 1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(1H-indol-3-yl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(1H-indol-3-yl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 108695687) has the molecular formula C30H23FN2O5 and a molecular weight of 510.52 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(1H-indol-3-yl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(1H-indol-3-yl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 108695687
• Molecular Formula: C30H23FN2O5
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.16
• IUPAC Name: 1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(1H-indol-3-yl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• SMILES: COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccc(F)cc4)C3c3c[nH]c4ccccc34)oc12
• InChI: InChI=1S/C30H23FN2O5/c1-37-23-8-4-5-18-15-24(38-29(18)23)27(34)25-26(21-16-32-22-7-3-2-6-20(21)22)33(30(36)28(25)35)14-13-17-9-11-19(31)12-10-17/h2-12,15-16,26,32,35H,13-14H2,1H3
• InChIKey: JOMJYEMMXFGTQY-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 95.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.52
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(1H-indol-3-yl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(1H-indol-3-yl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (CID 108695687) is 1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(1H-indol-3-yl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(1H-indol-3-yl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(1H-indol-3-yl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccc(F)cc4)C3c3c[nH]c4ccccc34)oc12.

What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(1H-indol-3-yl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is JOMJYEMMXFGTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN2O5/c1-37-23-8-4-5-18-15-24(38-29(18)23)27(34)25-26(21-16-32-22-7-3-2-6-20(21)22)33(30(36)28(25)35)14-13-17-9-11-19(31)12-10-17/h2-12,15-16,26,32,35H,13-14H2,1H3.

What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(1H-indol-3-yl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(1H-indol-3-yl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 510.52 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(1H-indol-3-yl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108695687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).