1-ethyl-5-methoxy-3-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-methyl-1H-indole

• ChemBase编号: 221660
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: c1(c(n(c2c1cc(cc2)OC)CC)C)C(=O)N1Cc2c([nH]c3c2cc(cc3)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1c2cc(OC)ccc2n(c1C)CC
• InChI: InChI=1S/C25H27N3O3/c1-5-28-15(2)24(19-13-17(31-4)7-9-23(19)28)25(29)27-11-10-22-20(14-27)18-12-16(30-3)6-8-21(18)26-22/h6-9,12-13,26H,5,10-11,14H2,1-4H3
• InChIKey: JAIRNBKFHPOLLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-methoxy-3-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-methyl-1H-indole
• IUPAC传统名: 1-ethyl-5-methoxy-3-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-methylindole

登记号

• PubChem SID: 164277570
• PubChem CID: 29147923

理论计算性质

• Acid pKa: 15.842736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3891258
• LogD (pH = 7.4): 3.3891263
• Log P: 3.3891263
• 摩尔折射率: 122.7343 cm^3
• 极化性: 48.384968 Å^3
• 极化表面积: 59.49 Å^2
• 可自由旋转的化学键: 4
• 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