N-[2-(1H-indol-1-yl)ethyl]-2-methoxy-N-methyl-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 492096
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(C(=O)N(CCn2ccc3c2cccc3)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C21H23N3O2/c1-23(12-13-24-11-10-15-6-3-4-9-19(15)24)21(25)17-14-16-7-5-8-18(16)22-20(17)26-2/h3-4,6,9-11,14H,5,7-8,12-13H2,1-2H3
• InChIKey: YIHYSZMNUGFCLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-2-methoxy-N-methyl-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-2-methoxy-N-methyl-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-2-methoxy-N-methyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.495579
• LogD (pH = 7.4): 3.496106
• Log P: 3.4961126
• 摩尔折射率: 102.0792 cm^3
• 极化性: 39.75582 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.82
• LOG S: -5.01
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5