3-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide

• ChemBase编号: 228122
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: N1(C(=O)c2c(C1=O)nccc2)CCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCN1C(=O)c3c(C1=O)nccc3)c[nH]2
• InChI: InChI=1S/C21H20N4O4/c1-29-14-4-5-17-16(11-14)13(12-24-17)6-9-22-18(26)7-10-25-20(27)15-3-2-8-23-19(15)21(25)28/h2-5,8,11-12,24H,6-7,9-10H2,1H3,(H,22,26)
• InChIKey: XRQMTXOAOAATKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-{5,7-dioxopyrrolo[3,4-b]pyridin-6-yl}-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide

登记号

• PubChem SID: 164284032
• PubChem CID: 71755239

理论计算性质

• Acid pKa: 15.058169
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1712309
• LogD (pH = 7.4): 1.1712315
• Log P: 1.1712315
• 摩尔折射率: 106.1028 cm^3
• 极化性: 40.977463 Å^3
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 7
• 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