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

• ChemBase ID: 428102
• Molecular Formular: C27H26N2O3
• Molecular Mass: 426.50694
• Monoisotopic Mass: 426.1943427
• SMILES: c12C(N(C(=O)c3ccc(cc3)C)CCc1c1c([nH]2)cccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C27H26N2O3/c1-17-11-13-18(14-12-17)27(30)29-16-15-20-19-7-4-5-9-22(19)28-24(20)25(29)21-8-6-10-23(31-2)26(21)32-3/h4-14,25,28H,15-16H2,1-3H3
• InChIKey: WUHBTFNXUOCBFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177842
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.036682
• LogD (pH = 7.4): 5.036682
• Log P: 5.036682
• Molar Refractivity: 126.0664 cm^3
• Polarizability: 49.165813 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.79
• LOG S: -6.54
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 2