2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-(1-oxo-1,3-thiazolidin-3-yl)ethanone

C24H22FN3O4S — CID 91525889

About 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-(1-oxo-1,3-thiazolidin-3-yl)ethanone

2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-(1-oxo-1,3-thiazolidin-3-yl)ethanone (PubChem CID 91525889) has the molecular formula C24H22FN3O4S and a molecular weight of 467.52 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-(1-oxo-1,3-thiazolidin-3-yl)ethanone.

Molecular Properties

• Compound Name: 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-(1-oxo-1,3-thiazolidin-3-yl)ethanone
• PubChem CID: 91525889
• Molecular Formula: C24H22FN3O4S
• Molecular Weight: 467.52 g/mol
• Exact Mass: 467.13
• IUPAC Name: 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-(1-oxo-1,3-thiazolidin-3-yl)ethanone
• SMILES: Cn1cc2c(CC(=O)N3CCS(=O)C3)c3cc(Cc4ccc(F)cc4)cnc3c(O)c2c1O
• InChI: InChI=1S/C24H22FN3O4S/c1-27-12-19-17(10-20(29)28-6-7-33(32)13-28)18-9-15(8-14-2-4-16(25)5-3-14)11-26-22(18)23(30)21(19)24(27)31/h2-5,9,11-12,30-31H,6-8,10,13H2,1H3
• InChIKey: CPHGXZIJZLENSC-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 95.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.52
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-(1-oxo-1,3-thiazolidin-3-yl)ethanone?

The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-(1-oxo-1,3-thiazolidin-3-yl)ethanone (CID 91525889) is 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-(1-oxo-1,3-thiazolidin-3-yl)ethanone.

What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-(1-oxo-1,3-thiazolidin-3-yl)ethanone?

The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-(1-oxo-1,3-thiazolidin-3-yl)ethanone is Cn1cc2c(CC(=O)N3CCS(=O)C3)c3cc(Cc4ccc(F)cc4)cnc3c(O)c2c1O.

What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-(1-oxo-1,3-thiazolidin-3-yl)ethanone?

The InChIKey is CPHGXZIJZLENSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O4S/c1-27-12-19-17(10-20(29)28-6-7-33(32)13-28)18-9-15(8-14-2-4-16(25)5-3-14)11-26-22(18)23(30)21(19)24(27)31/h2-5,9,11-12,30-31H,6-8,10,13H2,1H3.

What are the key properties of 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-(1-oxo-1,3-thiazolidin-3-yl)ethanone?

2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-(1-oxo-1,3-thiazolidin-3-yl)ethanone has a molecular weight of 467.52 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-(1-oxo-1,3-thiazolidin-3-yl)ethanone is sourced from PubChem (CID 91525889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).