2-{3-[(4-chlorophenyl)sulfanyl]-4-acetamido-2-methyl-1H-indol-1-yl}acetic acid

• ChemBase ID: 313068
• Molecular Formular: C19H17ClN2O3S
• Molecular Mass: 388.86788
• Monoisotopic Mass: 388.06484109
• SMILES: c1cc(c2c(c1)n(c(c2Sc1ccc(cc1)Cl)C)CC(=O)O)NC(=O)C
• Canonical SMILES: CC(=O)Nc1cccc2c1c(Sc1ccc(cc1)Cl)c(n2CC(=O)O)C
• InChI: InChI=1S/C19H17ClN2O3S/c1-11-19(26-14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)
• InChIKey: JWYIGNODXSRKGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(4-chlorophenyl)sulfanyl]-4-acetamido-2-methyl-1H-indol-1-yl}acetic acid
• IUPAC Traditional name: {3-[(4-chlorophenyl)sulfanyl]-4-acetamido-2-methylindol-1-yl}acetic acid
• Synonyms: AZD1981

Database IDs

• CAS Number: 802904-66-1

CALCULATED PROPERTIES

• Acid pKa: 3.8466742
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3466027
• LogD (pH = 7.4): 0.7634081
• Log P: 4.003733
• Molar Refractivity: 105.6274 cm^3
• Polarizability: 40.864624 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: GPR

Product Information

• Salt Data: Free Base