1-[3-(2-fluorophenoxymethyl)-4-methoxyphenyl]-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride

• ChemBase ID: 187128
• Molecular Formular: C26H26ClFN2O3
• Molecular Mass: 468.9476432
• Monoisotopic Mass: 468.1615986
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)COc1c(F)cccc1)cc(cc3)OC.Cl
• Canonical SMILES: COc1ccc(cc1COc1ccccc1F)C1NCCc2c1[nH]c1c2cc(cc1)OC.Cl
• InChI: InChI=1S/C26H25FN2O3.ClH/c1-30-18-8-9-22-20(14-18)19-11-12-28-25(26(19)29-22)16-7-10-23(31-2)17(13-16)15-32-24-6-4-3-5-21(24)27;/h3-10,13-14,25,28-29H,11-12,15H2,1-2H3;1H
• InChIKey: ZMGQCGWINGKLDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-fluorophenoxymethyl)-4-methoxyphenyl]-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride
• IUPAC Traditional name: 1-[3-(2-fluorophenoxymethyl)-4-methoxyphenyl]-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride

Database IDs

• PubChem SID: 164243038
• PubChem CID: 52993504

CALCULATED PROPERTIES

• Acid pKa: 16.555222
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1302202
• LogD (pH = 7.4): 3.852665
• Log P: 4.7686477
• Molar Refractivity: 122.081 cm^3
• Polarizability: 48.15354 Å^3
• Polar Surface Area: 55.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds