4-[1-(2,3-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyridine

• ChemBase ID: 467687
• Molecular Formular: C25H23N3O3
• Molecular Mass: 413.46842
• Monoisotopic Mass: 413.17394161
• SMILES: c12C(N(C(=O)c3ccncc3)CCc1c1c([nH]2)cccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ccncc1
• InChI: InChI=1S/C25H23N3O3/c1-30-21-9-5-7-19(24(21)31-2)23-22-18(17-6-3-4-8-20(17)27-22)12-15-28(23)25(29)16-10-13-26-14-11-16/h3-11,13-14,23,27H,12,15H2,1-2H3
• InChIKey: SHUQNSVMKDWUAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2,3-dimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyridine
• IUPAC Traditional name: 4-[1-(2,3-dimethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyridine
• Synonyms: 1-(2,3-dimethoxyphenyl)-2-isonicotinoyl-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177842
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.302895
• LogD (pH = 7.4): 3.3055542
• Log P: 3.3055882
• Molar Refractivity: 118.8683 cm^3
• Polarizability: 46.483887 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.19
• LOG S: -5.3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 2