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

• ChemBase ID: 198069
• Molecular Formular: C19H17FN2O2
• Molecular Mass: 324.3488832
• Monoisotopic Mass: 324.12740601
• SMILES: c12c(c3c([nH]1)cccc3)C[C@H](NC2c1cc(F)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@H]1NC(c2cccc(c2)F)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H17FN2O2/c1-24-19(23)16-10-14-13-7-2-3-8-15(13)21-18(14)17(22-16)11-5-4-6-12(20)9-11/h2-9,16-17,21-22H,10H2,1H3/t16-,17?/m0/s1
• InChIKey: MXEKXSRYFVMFSX-BHWOMJMDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253979
• PubChem CID: 16399094

CALCULATED PROPERTIES

• Acid pKa: 15.185051
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3228114
• LogD (pH = 7.4): 3.3526282
• Log P: 3.353022
• Molar Refractivity: 88.6778 cm^3
• Polarizability: 35.53212 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds