3-N-[2-(1H-indol-2-yl)ethyl]-2-N-({[2-(1H-indol-2-yl)ethyl]carbamoyl}methyl)pyridine-2,3-dicarboxamide

• ChemBase编号: 221444
• 分子式: C29H28N6O3
• 平均质量: 508.57102
• 单一同位素质量: 508.22228879
• SMILES: c1(c(C(=O)NCC(=O)NCCc2[nH]c3c(c2)cccc3)nccc1)C(=O)NCCc1[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(CNC(=O)c1ncccc1C(=O)NCCc1cc2c([nH]1)cccc2)NCCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C29H28N6O3/c36-26(30-14-11-21-16-19-6-1-3-9-24(19)34-21)18-33-29(38)27-23(8-5-13-31-27)28(37)32-15-12-22-17-20-7-2-4-10-25(20)35-22/h1-10,13,16-17,34-35H,11-12,14-15,18H2,(H,30,36)(H,32,37)(H,33,38)
• InChIKey: XQHNCEITVGHMOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-N-[2-(1H-indol-2-yl)ethyl]-2-N-({[2-(1H-indol-2-yl)ethyl]carbamoyl}methyl)pyridine-2,3-dicarboxamide
• IUPAC传统名: 3-N-[2-(1H-indol-2-yl)ethyl]-2-N-({[2-(1H-indol-2-yl)ethyl]carbamoyl}methyl)pyridine-2,3-dicarboxamide

登记号

• PubChem SID: 164277354
• PubChem CID: 29147369

理论计算性质

• Acid pKa: 13.03435
• 质子受体: 4
• 质子供体: 5
• LogD (pH = 5.5): 1.7911638
• LogD (pH = 7.4): 1.7911643
• Log P: 1.7911651
• 摩尔折射率: 145.1668 cm^3
• 极化性: 56.959034 Å^3
• 极化表面积: 131.77 Å^2
• 可自由旋转的化学键: 10
• 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