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

C26H19ClFN3O3 — CID 72723790

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

1-[(2-chloro-6-methylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 72723790) has the molecular formula C26H19ClFN3O3 and a molecular weight of 475.91 g/mol. Its IUPAC name is 1-[(2-chloro-6-methylquinolin-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-methylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
• PubChem CID: 72723790
• Molecular Formula: C26H19ClFN3O3
• Molecular Weight: 475.91 g/mol
• Exact Mass: 475.11
• IUPAC Name: 1-[(2-chloro-6-methylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
• SMILES: Cc1ccc2nc(Cl)c(Cn3c(C(=O)O)c(-c4ccc[nH]c4=O)c4cc(C)c(F)cc43)cc2c1
• InChI: InChI=1S/C26H19ClFN3O3/c1-13-5-6-20-15(8-13)10-16(24(27)30-20)12-31-21-11-19(28)14(2)9-18(21)22(23(31)26(33)34)17-4-3-7-29-25(17)32/h3-11H,12H2,1-2H3,(H,29,32)(H,33,34)
• InChIKey: CGFSBPYTOLISMK-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 87.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.91
LogP ≤ 5	5.70
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-methylquinolin-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-methylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 72723790) is 1-[(2-chloro-6-methylquinolin-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-methylquinolin-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-methylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is Cc1ccc2nc(Cl)c(Cn3c(C(=O)O)c(-c4ccc[nH]c4=O)c4cc(C)c(F)cc43)cc2c1.

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

The InChIKey is CGFSBPYTOLISMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN3O3/c1-13-5-6-20-15(8-13)10-16(24(27)30-20)12-31-21-11-19(28)14(2)9-18(21)22(23(31)26(33)34)17-4-3-7-29-25(17)32/h3-11H,12H2,1-2H3,(H,29,32)(H,33,34).

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

1-[(2-chloro-6-methylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 475.91 g/mol, XLogP of 5.70, 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-methylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 72723790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).