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

• ChemBase ID: 360940
• Molecular Formular: C25H24N2O3
• Molecular Mass: 400.46966
• Monoisotopic Mass: 400.17869264
• SMILES: N1(C(=O)c2c(cco2)C)C(c2c(c3c([nH]2)cccc3)CC1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1occc1C
• InChI: InChI=1S/C25H24N2O3/c1-3-29-18-10-8-17(9-11-18)23-22-20(19-6-4-5-7-21(19)26-22)12-14-27(23)25(28)24-16(2)13-15-30-24/h4-11,13,15,23,26H,3,12,14H2,1-2H3
• InChIKey: UPXZUVITJQNXCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxyphenyl)-2-(3-methylfuran-2-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 1-(4-ethoxyphenyl)-2-(3-methylfuran-2-carbonyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
• Synonyms: 1-(4-ethoxyphenyl)-2-(3-methyl-2-furoyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.180011
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6114078
• LogD (pH = 7.4): 4.6114078
• Log P: 4.6114078
• Molar Refractivity: 116.7427 cm^3
• Polarizability: 45.340664 Å^3
• Polar Surface Area: 58.47 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: 4.75
• LOG S: -6.36
• Polar Surface Area: 58.47 Å^2
• Rotatable Bonds: 2