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

• ChemBase ID: 200817
• Molecular Formular: C18H15FN2O2
• Molecular Mass: 310.3223032
• Monoisotopic Mass: 310.11175595
• SMILES: c12c(c3c([nH]1)cccc3)C[C@H](NC2c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)C1N[C@@H](Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C18H15FN2O2/c19-11-7-5-10(6-8-11)16-17-13(9-15(21-16)18(22)23)12-3-1-2-4-14(12)20-17/h1-8,15-16,20-21H,9H2,(H,22,23)/t15-,16?/m0/s1
• InChIKey: KUJITIQQDMJFKR-VYRBHSGPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256727
• PubChem CID: 16399720

CALCULATED PROPERTIES

• Acid pKa: 1.8050537
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.74633217
• LogD (pH = 7.4): 0.6925404
• Log P: 0.74668056
• Molar Refractivity: 83.9087 cm^3
• Polarizability: 33.434772 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds