2-[2-(4-methoxybenzoyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine

• ChemBase ID: 419868
• Molecular Formular: C24H21N3O2
• Molecular Mass: 383.44244
• Monoisotopic Mass: 383.16337693
• SMILES: c12C(N(C(=O)c3ccc(cc3)OC)CCc1c1c([nH]2)cccc1)c1ncccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C24H21N3O2/c1-29-17-11-9-16(10-12-17)24(28)27-15-13-19-18-6-2-3-7-20(18)26-22(19)23(27)21-8-4-5-14-25-21/h2-12,14,23,26H,13,15H2,1H3
• InChIKey: HZAUPEPQDYBHQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methoxybenzoyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• IUPAC Traditional name: 2-[2-(4-methoxybenzoyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• Synonyms: 2-(4-methoxybenzoyl)-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.143905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6914432
• LogD (pH = 7.4): 3.6968513
• Log P: 3.6969206
• Molar Refractivity: 111.958 cm^3
• Polarizability: 43.98107 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.35
• LOG S: -5.79
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2