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

• ChemBase ID: 442615
• Molecular Formular: C26H26N2O3
• Molecular Mass: 414.49624
• Monoisotopic Mass: 414.1943427
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)CN1CCc2c(C1c1cccc(c1)O)[nH]c1c2cccc1
• InChI: InChI=1S/C26H26N2O3/c1-30-20-11-10-18(24(15-20)31-2)16-28-13-12-22-21-8-3-4-9-23(21)27-25(22)26(28)17-6-5-7-19(29)14-17/h3-11,14-15,26-27,29H,12-13,16H2,1-2H3
• InChIKey: XBKCXIFMPSVWQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.38614
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.523124
• LogD (pH = 7.4): 4.8521934
• Log P: 4.8630996
• Molar Refractivity: 122.677 cm^3
• Polarizability: 48.47759 Å^3
• Polar Surface Area: 57.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.92
• LOG S: -4.74
• Polar Surface Area: 57.72 Å^2
• Rotatable Bonds: 3