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

• ChemBase ID: 606581
• Molecular Formular: C27H28N2O4
• Molecular Mass: 444.52222
• Monoisotopic Mass: 444.20490739
• SMILES: c12c(c3c([nH]2)cccc3)CCN(C1c1c(c(OC)ccc1)OC)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C27H28N2O4/c1-31-23-12-11-17(15-22(23)30)16-29-14-13-19-18-7-4-5-9-21(18)28-25(19)26(29)20-8-6-10-24(32-2)27(20)33-3/h4-12,15,26,28,30H,13-14,16H2,1-3H3
• InChIKey: ALEVDHHHSWALGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.851678
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.4839296
• LogD (pH = 7.4): 4.7002783
• Log P: 4.7054286
• Molar Refractivity: 129.1402 cm^3
• Polarizability: 50.97418 Å^3
• Polar Surface Area: 66.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.42
• LOG S: -4.61
• Polar Surface Area: 66.95 Å^2
• Rotatable Bonds: 3