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

C25H15ClF3N3O3 — CID 25227115

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

1-[(2-chloro-6,7-difluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 25227115) has the molecular formula C25H15ClF3N3O3 and a molecular weight of 497.86 g/mol. Its IUPAC name is 1-[(2-chloro-6,7-difluoroquinolin-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-6,7-difluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
• PubChem CID: 25227115
• Molecular Formula: C25H15ClF3N3O3
• Molecular Weight: 497.86 g/mol
• Exact Mass: 497.08
• IUPAC Name: 1-[(2-chloro-6,7-difluoroquinolin-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(Cc3cc4cc(F)c(F)cc4nc3Cl)c2cc1F
• InChI: InChI=1S/C25H15ClF3N3O3/c1-11-5-15-20(9-16(11)27)32(22(25(34)35)21(15)14-3-2-4-30-24(14)33)10-13-6-12-7-17(28)18(29)8-19(12)31-23(13)26/h2-9H,10H2,1H3,(H,30,33)(H,34,35)
• InChIKey: JCYSWDTVMCSYIG-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 87.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.86
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6,7-difluoroquinolin-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-6,7-difluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 25227115) is 1-[(2-chloro-6,7-difluoroquinolin-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-6,7-difluoroquinolin-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-6,7-difluoroquinolin-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(Cc3cc4cc(F)c(F)cc4nc3Cl)c2cc1F.

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

The InChIKey is JCYSWDTVMCSYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClF3N3O3/c1-11-5-15-20(9-16(11)27)32(22(25(34)35)21(15)14-3-2-4-30-24(14)33)10-13-6-12-7-17(28)18(29)8-19(12)31-23(13)26/h2-9H,10H2,1H3,(H,30,33)(H,34,35).

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

1-[(2-chloro-6,7-difluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 497.86 g/mol, XLogP of 5.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chloro-6,7-difluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 25227115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).