1-[3-(2-fluorophenoxymethyl)-4-methoxyphenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride

• ChemBase ID: 187276
• Molecular Formular: C25H24ClFN2O2
• Molecular Mass: 438.9216632
• Monoisotopic Mass: 438.15103392
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)COc1c(F)cccc1)cccc3.Cl
• Canonical SMILES: COc1ccc(cc1COc1ccccc1F)C1NCCc2c1[nH]c1c2cccc1.Cl
• InChI: InChI=1S/C25H23FN2O2.ClH/c1-29-22-11-10-16(14-17(22)15-30-23-9-5-3-7-20(23)26)24-25-19(12-13-27-24)18-6-2-4-8-21(18)28-25;/h2-11,14,24,27-28H,12-13,15H2,1H3;1H
• InChIKey: NAINSLREEGLVDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-fluorophenoxymethyl)-4-methoxyphenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride
• IUPAC Traditional name: 1-[3-(2-fluorophenoxymethyl)-4-methoxyphenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride

Database IDs

• PubChem SID: 164243186
• PubChem CID: 52993511

CALCULATED PROPERTIES

• Acid pKa: 16.279617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3046997
• LogD (pH = 7.4): 4.0297756
• Log P: 4.926319
• Molar Refractivity: 115.6178 cm^3
• Polarizability: 45.64989 Å^3
• Polar Surface Area: 46.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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