1-{5-[1-(2-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 686570
• Molecular Formular: C25H22N2O3S
• Molecular Mass: 430.51878
• Monoisotopic Mass: 430.13511357
• SMILES: c12C(N(C(=O)c3sc(cc3)C(=O)C)CCc1c1c([nH]2)cccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C25H22N2O3S/c1-15(28)21-11-12-22(31-21)25(29)27-14-13-17-16-7-3-5-9-19(16)26-23(17)24(27)18-8-4-6-10-20(18)30-2/h3-12,24,26H,13-14H2,1-2H3
• InChIKey: SHKCPVFMWQISDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[1-(2-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{5-[1-(2-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl}ethanone
• Synonyms: 1-(5-{[1-(2-methoxyphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.562416
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2839003
• LogD (pH = 7.4): 4.2839003
• Log P: 4.2839003
• Molar Refractivity: 121.6388 cm^3
• Polarizability: 47.27316 Å^3
• Polar Surface Area: 62.4 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: 3.98
• LOG S: -5.62
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 3