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

• ChemBase编号: 227246
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c12ccn(c1cccc2OC)CCNC(=O)c1cc2c(n(cc2)C)cc1
• Canonical SMILES: COc1cccc2c1ccn2CCNC(=O)c1ccc2c(c1)ccn2C
• InChI: InChI=1S/C21H21N3O2/c1-23-11-8-15-14-16(6-7-18(15)23)21(25)22-10-13-24-12-9-17-19(24)4-3-5-20(17)26-2/h3-9,11-12,14H,10,13H2,1-2H3,(H,22,25)
• InChIKey: BLCFQVYTHXDPDT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283156
• PubChem CID: 71754377

理论计算性质

• Acid pKa: 14.966805
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3364878
• LogD (pH = 7.4): 3.3364878
• Log P: 3.336488
• 摩尔折射率: 102.5517 cm^3
• 极化性: 41.181385 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