2-(4-methyl-1H-indol-1-yl)-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one

• ChemBase编号: 225712
• 分子式: C22H21N3O
• 平均质量: 343.42164
• 单一同位素质量: 343.16846231
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)Cn1c2c(cc1)c(ccc2)C
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)Cn1ccc2c1cccc2C
• InChI: InChI=1S/C22H21N3O/c1-15-5-4-8-21-16(15)9-11-24(21)14-22(26)25-12-10-20-18(13-25)17-6-2-3-7-19(17)23-20/h2-9,11,23H,10,12-14H2,1H3
• InChIKey: USJDIYHQAPMXCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-indol-1-yl)-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one
• IUPAC传统名: 2-(4-methylindol-1-yl)-1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethanone

登记号

• PubChem SID: 164281622
• PubChem CID: 71753489

理论计算性质

• Acid pKa: 15.514241
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.4819214
• LogD (pH = 7.4): 3.4819214
• Log P: 3.4819214
• 摩尔折射率: 103.7792 cm^3
• 极化性: 41.88097 Å^3
• 极化表面积: 41.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds