2-(4-{[1-(2-fluoro-4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenoxy)ethan-1-ol

• ChemBase ID: 791935
• Molecular Formular: C27H27FN2O3
• Molecular Mass: 446.5132832
• Monoisotopic Mass: 446.20057095
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(cc(cc1)OC)F)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCc2c(C1c1ccc(cc1F)OC)[nH]c1c2cccc1
• InChI: InChI=1S/C27H27FN2O3/c1-32-20-10-11-23(24(28)16-20)27-26-22(21-4-2-3-5-25(21)29-26)12-13-30(27)17-18-6-8-19(9-7-18)33-15-14-31/h2-11,16,27,29,31H,12-15,17H2,1H3
• InChIKey: XPXPAQYHWZIMEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[1-(2-fluoro-4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[1-(2-fluoro-4-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenoxy)ethanol
• Synonyms: 2-(4-{[1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}phenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.073582
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.3306236
• LogD (pH = 7.4): 4.614134
• Log P: 4.619265
• Molar Refractivity: 127.2048 cm^3
• Polarizability: 49.942066 Å^3
• Polar Surface Area: 57.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.83
• LOG S: -5.07
• Polar Surface Area: 57.72 Å^2
• Rotatable Bonds: 6