1-(3-fluorophenyl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid

• ChemBase ID: 187721
• Molecular Formular: C20H21FN2O3
• Molecular Mass: 356.3907432
• Monoisotopic Mass: 356.15362076
• SMILES: c12[nH]c3c(c1CCNC2c1cc(F)ccc1)cc(cc3)OC.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1ccc2c(c1)c1CCNC(c1[nH]2)c1cccc(c1)F
• InChI: InChI=1S/C18H17FN2O.C2H4O2/c1-22-13-5-6-16-15(10-13)14-7-8-20-17(18(14)21-16)11-3-2-4-12(19)9-11;1-2(3)4/h2-6,9-10,17,20-21H,7-8H2,1H3;1H3,(H,3,4)
• InChIKey: BLYINAZQVVIBQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid
• IUPAC Traditional name: 1-(3-fluorophenyl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid

Database IDs

• PubChem SID: 164243631
• PubChem CID: 52993539

CALCULATED PROPERTIES

• Acid pKa: 16.555191
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8140192
• LogD (pH = 7.4): 2.546772
• Log P: 3.359517
• Molar Refractivity: 84.542 cm^3
• Polarizability: 33.535355 Å^3
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: CH3COOH
• Classification: Derivatives & analogs of Natural Compounds