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

• ChemBase编号: 210216
• 分子式: C29H24N4O
• 平均质量: 444.52706
• 单一同位素质量: 444.19501141
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: Cc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H24N4O/c1-18-10-12-19(13-11-18)27-28-23(22-7-3-5-9-25(22)32-28)16-26(33-27)29(34)30-15-14-20-17-31-24-8-4-2-6-21(20)24/h2-13,16-17,31-32H,14-15H2,1H3,(H,30,34)
• InChIKey: AOCGKTOXQXHXSD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266126
• PubChem CID: 5579439

理论计算性质

• Acid pKa: 12.399852
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 5.9917674
• LogD (pH = 7.4): 5.9917693
• Log P: 5.991773
• 摩尔折射率: 135.1779 cm^3
• 极化性: 56.483616 Å^3
• 极化表面积: 73.57 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