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

C27H25N3O4S — CID 108661161

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

4-hydroxy-1-(2-methoxyethyl)-2-(2-methyl-1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one (PubChem CID 108661161) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is 4-hydroxy-1-(2-methoxyethyl)-2-(2-methyl-1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-1-(2-methoxyethyl)-2-(2-methyl-1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 108661161
• Molecular Formula: C27H25N3O4S
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.16
• IUPAC Name: 4-hydroxy-1-(2-methoxyethyl)-2-(2-methyl-1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
• SMILES: COCCN1C(=O)C(O)=C(C(=O)c2sc(-c3ccccc3)nc2C)C1c1c(C)[nH]c2ccccc12
• InChI: InChI=1S/C27H25N3O4S/c1-15-20(18-11-7-8-12-19(18)28-15)22-21(24(32)27(33)30(22)13-14-34-3)23(31)25-16(2)29-26(35-25)17-9-5-4-6-10-17/h4-12,22,28,32H,13-14H2,1-3H3
• InChIKey: WHEQRJXXPRMHHQ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-hydroxy-1-(2-methoxyethyl)-2-(2-methyl-1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one (CID 108661161) is 4-hydroxy-1-(2-methoxyethyl)-2-(2-methyl-1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 4-hydroxy-1-(2-methoxyethyl)-2-(2-methyl-1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one is COCCN1C(=O)C(O)=C(C(=O)c2sc(-c3ccccc3)nc2C)C1c1c(C)[nH]c2ccccc12.

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

The InChIKey is WHEQRJXXPRMHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-15-20(18-11-7-8-12-19(18)28-15)22-21(24(32)27(33)30(22)13-14-34-3)23(31)25-16(2)29-26(35-25)17-9-5-4-6-10-17/h4-12,22,28,32H,13-14H2,1-3H3.

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

4-hydroxy-1-(2-methoxyethyl)-2-(2-methyl-1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one has a molecular weight of 487.58 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-(2-methoxyethyl)-2-(2-methyl-1H-indol-3-yl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108661161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).