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

• ChemBase ID: 327067
• Molecular Formular: C25H23FN2O2
• Molecular Mass: 402.4607232
• Monoisotopic Mass: 402.17435621
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)CN1CCc2c(C1c1cccc(c1)O)[nH]c1c2cccc1
• InChI: InChI=1S/C25H23FN2O2/c1-30-23-13-16(9-10-21(23)26)15-28-12-11-20-19-7-2-3-8-22(19)27-24(20)25(28)17-5-4-6-18(29)14-17/h2-10,13-14,25,27,29H,11-12,15H2,1H3
• InChIKey: HCWAKWRJAQKSQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.386111
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.8977427
• LogD (pH = 7.4): 5.1544304
• Log P: 5.1634727
• Molar Refractivity: 116.4302 cm^3
• Polarizability: 45.578564 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: 4.91
• LOG S: -5.0
• Polar Surface Area: 48.49 Å^2
• Rotatable Bonds: 3