5-{[1-(4-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-methoxyphenol

• ChemBase ID: 573337
• Molecular Formular: C25H23FN2O2
• Molecular Mass: 402.4607232
• Monoisotopic Mass: 402.17435621
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)F)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CN1CCc2c(C1c1ccc(cc1)F)[nH]c1c2cccc1
• InChI: InChI=1S/C25H23FN2O2/c1-30-23-11-6-16(14-22(23)29)15-28-13-12-20-19-4-2-3-5-21(19)27-24(20)25(28)17-7-9-18(26)10-8-17/h2-11,14,25,27,29H,12-13,15H2,1H3
• InChIKey: ZNWWGKGAADGEIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[1-(4-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-methoxyphenol
• IUPAC Traditional name: 5-{[1-(4-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2-methoxyphenol
• Synonyms: 5-{[1-(4-fluorophenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}-2-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.851683
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.898913
• LogD (pH = 7.4): 5.157381
• Log P: 5.1634727
• Molar Refractivity: 116.4302 cm^3
• Polarizability: 45.579937 Å^3
• Polar Surface Area: 48.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.9
• LOG S: -5.07
• Polar Surface Area: 48.49 Å^2
• Rotatable Bonds: 3