2-{1,8-diethyl-9-methyl-1H,3H,4H,9H-pyrano[3,4-b]indol-1-yl}acetic acid

• ChemBase编号: 173725
• 分子式: C18H23NO3
• 平均质量: 301.38012
• 单一同位素质量: 301.1677936
• SMILES: c12c3c(n(c1c(ccc2)CC)C)C(OCC3)(CC)CC(=O)O
• Canonical SMILES: CCC1(OCCc2c1n(C)c1c2cccc1CC)CC(=O)O
• InChI: InChI=1S/C18H23NO3/c1-4-12-7-6-8-13-14-9-10-22-18(5-2,11-15(20)21)17(14)19(3)16(12)13/h6-8H,4-5,9-11H2,1-3H3,(H,20,21)
• InChIKey: FVGKDAYQHVFRGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1,8-diethyl-9-methyl-1H,3H,4H,9H-pyrano[3,4-b]indol-1-yl}acetic acid
• IUPAC传统名: {1,8-diethyl-9-methyl-3H,4H-pyrano[3,4-b]indol-1-yl}acetic acid
• 别名: 1,8-Diethyl-1,3,4,9-tetrahydro-9-methylpyrano[3,4]indole-1-acetic Acid; N-Methyl Etodolac

登记号

• CAS号: 849630-94-0
• PubChem SID: 164229635
• PubChem CID: 14146242

理论计算性质

• Acid pKa: 4.756916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8526952
• LogD (pH = 7.4): 1.0761728
• Log P: 3.6672025
• 摩尔折射率: 86.054 cm^3
• 极化性: 34.176514 Å^3
• 极化表面积: 51.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M305000

N-Methyl Etodolac is used in the preparation of indole derivatives as COX-1-, COX-2-, and β-catenin-inhibitors for treatment of multiple myeloma.