(2E)-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)formamido]-3-(1-methyl-1H-indol-3-yl)prop-2-enamide

• ChemBase编号: 191639
• 分子式: C30H28N4O3
• 平均质量: 492.56832
• 单一同位素质量: 492.21614078
• SMILES: c1(cn(c2c1cccc2)C)/C=C(/NC(=O)c1ccc(cc1)OC)\C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(cc1)C(=O)N/C(=C/c1cn(c2c1cccc2)C)/C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H28N4O3/c1-34-19-22(25-8-4-6-10-28(25)34)17-27(33-29(35)20-11-13-23(37-2)14-12-20)30(36)31-16-15-21-18-32-26-9-5-3-7-24(21)26/h3-14,17-19,32H,15-16H2,1-2H3,(H,31,36)(H,33,35)/b27-17+
• InChIKey: SIPLUSHBXHZQQW-WPWMEQJKSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)formamido]-3-(1-methyl-1H-indol-3-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)formamido]-3-(1-methylindol-3-yl)prop-2-enamide

登记号

• PubChem SID: 164247549
• PubChem CID: 6147677

理论计算性质

• Acid pKa: 13.309919
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.3466606
• LogD (pH = 7.4): 4.346665
• Log P: 4.3466654
• 摩尔折射率: 146.4185 cm^3
• 极化性: 57.329834 Å^3
• 极化表面积: 88.15 Å^2
• 可自由旋转的化学键: 8
• 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