1-(4-ethoxyphenyl)-4-hydroxy-2-(1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one

C31H25N3O4S — CID 108681251

About 1-(4-ethoxyphenyl)-4-hydroxy-2-(1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one

1-(4-ethoxyphenyl)-4-hydroxy-2-(1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one (PubChem CID 108681251) has the molecular formula C31H25N3O4S and a molecular weight of 535.63 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-4-hydroxy-2-(1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(4-ethoxyphenyl)-4-hydroxy-2-(1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 108681251
• Molecular Formula: C31H25N3O4S
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.16
• IUPAC Name: 1-(4-ethoxyphenyl)-4-hydroxy-2-(1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
• SMILES: CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3sc(-c4ccccc4)nc3C)C2c2c[nH]c3ccccc23)cc1
• InChI: InChI=1S/C31H25N3O4S/c1-3-38-21-15-13-20(14-16-21)34-26(23-17-32-24-12-8-7-11-22(23)24)25(28(36)31(34)37)27(35)29-18(2)33-30(39-29)19-9-5-4-6-10-19/h4-17,26,32,36H,3H2,1-2H3
• InChIKey: NMSWXTIPPIQMOU-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-4-hydroxy-2-(1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 1-(4-ethoxyphenyl)-4-hydroxy-2-(1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one (CID 108681251) is 1-(4-ethoxyphenyl)-4-hydroxy-2-(1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-(4-ethoxyphenyl)-4-hydroxy-2-(1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-(4-ethoxyphenyl)-4-hydroxy-2-(1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one is CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3sc(-c4ccccc4)nc3C)C2c2c[nH]c3ccccc23)cc1.

What is the InChIKey of 1-(4-ethoxyphenyl)-4-hydroxy-2-(1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one?

The InChIKey is NMSWXTIPPIQMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O4S/c1-3-38-21-15-13-20(14-16-21)34-26(23-17-32-24-12-8-7-11-22(23)24)25(28(36)31(34)37)27(35)29-18(2)33-30(39-29)19-9-5-4-6-10-19/h4-17,26,32,36H,3H2,1-2H3.

What are the key properties of 1-(4-ethoxyphenyl)-4-hydroxy-2-(1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one?

1-(4-ethoxyphenyl)-4-hydroxy-2-(1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one has a molecular weight of 535.63 g/mol, XLogP of 6.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-ethoxyphenyl)-4-hydroxy-2-(1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108681251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).