2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)-1H-indol-1-yl]acetic acid

• ChemBase ID: 313052
• Molecular Formular: C21H17FN2O2
• Molecular Mass: 348.3702832
• Monoisotopic Mass: 348.12740601
• SMILES: c1(ccc2c(c1)c(c(n2CC(=O)O)C)Cc1ccc2c(n1)cccc2)F
• Canonical SMILES: Fc1ccc2c(c1)c(Cc1ccc3c(n1)cccc3)c(n2CC(=O)O)C
• InChI: InChI=1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26)
• InChIKey: FATGTHLOZSXOBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)-1H-indol-1-yl]acetic acid
• IUPAC Traditional name: [5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetic acid
• Synonyms: OC000459

Database IDs

• CAS Number: 851723-84-7,950688-14-9(sodiumsalt)

CALCULATED PROPERTIES

• Acid pKa: 4.4457335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.858802
• LogD (pH = 7.4): 1.1747642
• Log P: 3.6437535
• Molar Refractivity: 96.7266 cm^3
• Polarizability: 39.11328 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: GPR GPR

Product Information

• Salt Data: Free Base