1-methyl-N-(1-methyl-1H-indol-4-yl)-1H-indole-5-carboxamide

• ChemBase编号: 225201
• 分子式: C19H17N3O
• 平均质量: 303.35778
• 单一同位素质量: 303.13716218
• SMILES: c12ccn(c1cccc2NC(=O)c1cc2c(n(cc2)C)cc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)ccn2C)Nc1cccc2c1ccn2C
• InChI: InChI=1S/C19H17N3O/c1-21-10-8-13-12-14(6-7-17(13)21)19(23)20-16-4-3-5-18-15(16)9-11-22(18)2/h3-12H,1-2H3,(H,20,23)
• InChIKey: QRBBGJYLHGIWJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(1-methyl-1H-indol-4-yl)-1H-indole-5-carboxamide
• IUPAC传统名: 1-methyl-N-(1-methylindol-4-yl)indole-5-carboxamide

登记号

• PubChem SID: 164281111
• PubChem CID: 56723753

理论计算性质

• Acid pKa: 11.319727
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.710006
• LogD (pH = 7.4): 3.7099571
• Log P: 3.7100067
• 摩尔折射率: 93.5579 cm^3
• 极化性: 36.96909 Å^3
• 极化表面积: 38.96 Å^2
• 可自由旋转的化学键: 2
• 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