3-[(4-methoxyphenyl)(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole

• ChemBase编号: 180805
• 分子式: C26H24N2O
• 平均质量: 380.48156
• 单一同位素质量: 380.1888634
• SMILES: c1(c([nH]c2c1cccc2)C)C(c1c([nH]c2c1cccc2)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(c1c(C)[nH]c2c1cccc2)c1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C26H24N2O/c1-16-24(20-8-4-6-10-22(20)27-16)26(18-12-14-19(29-3)15-13-18)25-17(2)28-23-11-7-5-9-21(23)25/h4-15,26-28H,1-3H3
• InChIKey: BCOAQHQEKHGLOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole
• IUPAC传统名: 3-[(4-methoxyphenyl)(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole

登记号

• PubChem SID: 164236715
• PubChem CID: 2849244

理论计算性质

• Acid pKa: 16.220467
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 5.924838
• LogD (pH = 7.4): 5.924838
• Log P: 5.924838
• 摩尔折射率: 119.3744 cm^3
• 极化性: 47.925663 Å^3
• 极化表面积: 40.81 Å^2
• 可自由旋转的化学键: 4
• 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