N-[2-(5-methoxy-1H-indol-1-yl)ethyl]-1-methyl-1H-indole-4-carboxamide

• ChemBase编号: 225747
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c12ccn(c1cccc2C(=O)NCCn1c2c(cc1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)ccn2CCNC(=O)c1cccc2c1ccn2C
• InChI: InChI=1S/C21H21N3O2/c1-23-11-9-17-18(4-3-5-20(17)23)21(25)22-10-13-24-12-8-15-14-16(26-2)6-7-19(15)24/h3-9,11-12,14H,10,13H2,1-2H3,(H,22,25)
• InChIKey: PGJINRNCBWCUEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-1-yl)ethyl]-1-methyl-1H-indole-4-carboxamide
• IUPAC传统名: N-[2-(5-methoxyindol-1-yl)ethyl]-1-methylindole-4-carboxamide

登记号

• PubChem SID: 164281657
• PubChem CID: 71753521

理论计算性质

• Acid pKa: 15.311855
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3364878
• LogD (pH = 7.4): 3.336488
• Log P: 3.336488
• 摩尔折射率: 102.5517 cm^3
• 极化性: 41.182255 Å^3
• 极化表面积: 48.19 Å^2
• 可自由旋转的化学键: 5
• 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