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

• ChemBase ID: 187408
• Molecular Formular: C19H15F3N2O2
• Molecular Mass: 360.3298096
• Monoisotopic Mass: 360.10856239
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(C(F)(F)F)ccc1)C(=O)O
• Canonical SMILES: OC(=O)C1NC(c2cccc(c2)C(F)(F)F)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H15F3N2O2/c20-19(21,22)11-5-3-4-10(8-11)16-17-13(9-15(24-16)18(25)26)12-6-1-2-7-14(12)23-17/h1-8,15-16,23-24H,9H2,(H,25,26)
• InChIKey: BCAAQHIVHZXLCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243318
• PubChem CID: 3556999

CALCULATED PROPERTIES

• Acid pKa: 1.9318988
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4845794
• LogD (pH = 7.4): 1.4333044
• Log P: 1.4848486
• Molar Refractivity: 89.666 cm^3
• Polarizability: 34.759895 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds