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

• ChemBase ID: 777735
• Molecular Formular: C25H26N2O3
• Molecular Mass: 402.48554
• Monoisotopic Mass: 402.1943427
• SMILES: c12C(N(C(=O)C3=CCCC3)CCc1c1c([nH]2)cccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)C1=CCCC1
• InChI: InChI=1S/C25H26N2O3/c1-29-21-13-7-11-19(24(21)30-2)23-22-18(17-10-5-6-12-20(17)26-22)14-15-27(23)25(28)16-8-3-4-9-16/h5-8,10-13,23,26H,3-4,9,14-15H2,1-2H3
• InChIKey: JYWIOUVHXKNACE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177847
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1884065
• LogD (pH = 7.4): 4.1884074
• Log P: 4.1884074
• Molar Refractivity: 117.8318 cm^3
• Polarizability: 46.254467 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.54
• LOG S: -6.96
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 2