1-[4-(trifluoromethoxy)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase ID: 186620
• Molecular Formular: C19H15F3N2O3
• Molecular Mass: 376.3292096
• Monoisotopic Mass: 376.10347701
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1ccc(OC(F)(F)F)cc1)C(=O)O
• Canonical SMILES: OC(=O)C1NC(c2ccc(cc2)OC(F)(F)F)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H15F3N2O3/c20-19(21,22)27-11-7-5-10(6-8-11)16-17-13(9-15(24-16)18(25)26)12-3-1-2-4-14(12)23-17/h1-8,15-16,23-24H,9H2,(H,25,26)
• InChIKey: BSLISAZEHOCJOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethoxy)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: 1-[4-(trifluoromethoxy)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

Database IDs

• PubChem SID: 164242530
• PubChem CID: 3806433

CALCULATED PROPERTIES

• Acid pKa: 1.5739719
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0294309
• LogD (pH = 7.4): 1.9810581
• Log P: 2.02979
• Molar Refractivity: 86.7626 cm^3
• Polarizability: 35.502163 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds