1-[[2-chloro-7-(2,2-dimethylpropanoyloxymethoxy)quinolin-3-yl]methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid

C31H27ClFN3O6 — CID 25224503

About 1-[[2-chloro-7-(2,2-dimethylpropanoyloxymethoxy)quinolin-3-yl]methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid

1-[[2-chloro-7-(2,2-dimethylpropanoyloxymethoxy)quinolin-3-yl]methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 25224503) has the molecular formula C31H27ClFN3O6 and a molecular weight of 592.02 g/mol. Its IUPAC name is 1-[[2-chloro-7-(2,2-dimethylpropanoyloxymethoxy)quinolin-3-yl]methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2-chloro-7-(2,2-dimethylpropanoyloxymethoxy)quinolin-3-yl]methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
• PubChem CID: 25224503
• Molecular Formula: C31H27ClFN3O6
• Molecular Weight: 592.02 g/mol
• Exact Mass: 591.16
• IUPAC Name: 1-[[2-chloro-7-(2,2-dimethylpropanoyloxymethoxy)quinolin-3-yl]methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
• SMILES: Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc4ccc(OCOC(=O)C(C)(C)C)cc4nc3Cl)c2cc1F
• InChI: InChI=1S/C31H27ClFN3O6/c1-16-10-21-24(13-22(16)33)36(26(29(38)39)25(21)20-6-5-9-34-28(20)37)14-18-11-17-7-8-19(12-23(17)35-27(18)32)41-15-42-30(40)31(2,3)4/h5-13H,14-15H2,1-4H3,(H,34,37)(H,38,39)
• InChIKey: YLRPCVHUURFWHE-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 123.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.02
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-7-(2,2-dimethylpropanoyloxymethoxy)quinolin-3-yl]methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?

The IUPAC name of 1-[[2-chloro-7-(2,2-dimethylpropanoyloxymethoxy)quinolin-3-yl]methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 25224503) is 1-[[2-chloro-7-(2,2-dimethylpropanoyloxymethoxy)quinolin-3-yl]methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

What is the SMILES notation for 1-[[2-chloro-7-(2,2-dimethylpropanoyloxymethoxy)quinolin-3-yl]methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?

The canonical SMILES for 1-[[2-chloro-7-(2,2-dimethylpropanoyloxymethoxy)quinolin-3-yl]methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc4ccc(OCOC(=O)C(C)(C)C)cc4nc3Cl)c2cc1F.

What is the InChIKey of 1-[[2-chloro-7-(2,2-dimethylpropanoyloxymethoxy)quinolin-3-yl]methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?

The InChIKey is YLRPCVHUURFWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClFN3O6/c1-16-10-21-24(13-22(16)33)36(26(29(38)39)25(21)20-6-5-9-34-28(20)37)14-18-11-17-7-8-19(12-23(17)35-27(18)32)41-15-42-30(40)31(2,3)4/h5-13H,14-15H2,1-4H3,(H,34,37)(H,38,39).

What are the key properties of 1-[[2-chloro-7-(2,2-dimethylpropanoyloxymethoxy)quinolin-3-yl]methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?

1-[[2-chloro-7-(2,2-dimethylpropanoyloxymethoxy)quinolin-3-yl]methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 592.02 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-chloro-7-(2,2-dimethylpropanoyloxymethoxy)quinolin-3-yl]methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 25224503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).