1-(2H-1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 209005
• 分子式: C29H22N4O3
• 平均质量: 474.50998
• 单一同位素质量: 474.16919058
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H22N4O3/c34-29(30-12-11-18-15-31-22-7-3-1-5-19(18)22)24-14-21-20-6-2-4-8-23(20)32-28(21)27(33-24)17-9-10-25-26(13-17)36-16-35-25/h1-10,13-15,31-32H,11-12,16H2,(H,30,34)
• InChIKey: JZMDPSMFHVAFBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164264915
• PubChem CID: 5582561

理论计算性质

• Acid pKa: 12.377072
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 5.10158
• LogD (pH = 7.4): 5.1015816
• Log P: 5.1015854
• 摩尔折射率: 135.9036 cm^3
• 极化性: 57.022007 Å^3
• 极化表面积: 92.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds