(3S)-1-(4-fluorophenyl)-6-hydroxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase ID: 206340
• Molecular Formular: C18H15FN2O3
• Molecular Mass: 326.3217032
• Monoisotopic Mass: 326.10667057
• SMILES: c12c(c3c([nH]1)ccc(c3)O)C[C@H](NC2c1ccc(cc1)F)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1NC(c2ccc(cc2)F)c2c(C1)c1cc(O)ccc1[nH]2
• InChI: InChI=1S/C18H15FN2O3/c19-10-3-1-9(2-4-10)16-17-13(8-15(21-16)18(23)24)12-7-11(22)5-6-14(12)20-17/h1-7,15-16,20-22H,8H2,(H,23,24)/t15-,16?/m0/s1
• InChIKey: SQBYUSFMJCOOHU-VYRBHSGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-(4-fluorophenyl)-6-hydroxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC Traditional name: (3S)-1-(4-fluorophenyl)-6-hydroxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

Database IDs

• PubChem SID: 164262250
• PubChem CID: 16401584

CALCULATED PROPERTIES

• Acid pKa: 1.5969244
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.438063
• LogD (pH = 7.4): 0.3840785
• Log P: 0.4384695
• Molar Refractivity: 85.8896 cm^3
• Polarizability: 34.046646 Å^3
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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