5-methyl-1H,2H,3H,4H-cyclopenta[b]indol-3-one

• ChemBase编号: 120119
• 分子式: C12H11NO
• 平均质量: 185.22184
• 单一同位素质量: 185.08406398
• SMILES: c12c(c3c([nH]1)c(ccc3)C)CCC2=O
• Canonical SMILES: O=C1CCc2c1[nH]c1c2cccc1C
• InChI: InChI=1S/C12H11NO/c1-7-3-2-4-8-9-5-6-10(14)12(9)13-11(7)8/h2-4,13H,5-6H2,1H3
• InChIKey: VHKMMFRTDOXILY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1H,2H,3H,4H-cyclopenta[b]indol-3-one
• IUPAC传统名: 5-methyl-1H,2H,4H-cyclopenta[b]indol-3-one
• 别名: 5-methyl-1,2-dihydrocyclopenta[b]indol-3(4H)-one

登记号

• PubChem SID: 162214472
• PubChem CID: 51051834

理论计算性质

• Acid pKa: 12.68509
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.3687406
• LogD (pH = 7.4): 2.3687387
• Log P: 2.3687406
• 摩尔折射率: 55.7309 cm^3
• 极化性: 22.188667 Å^3
• 极化表面积: 32.86 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true