2-[1-(4-iodobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid

• ChemBase编号: 5612
• 分子式: C19H16INO4
• 平均质量: 449.23911
• 单一同位素质量: 449.012406
• SMILES: n1(c(c(c2cc(ccc12)OC)CC(=O)O)C)C(=O)c1ccc(cc1)I
• Canonical SMILES: COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)c1ccc(cc1)I)C
• InChI: InChI=1S/C19H16INO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
• InChIKey: CXBFZYKAVCAPSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-iodobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid
• IUPAC传统名: [1-(4-iodobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
• 别名: 1-(4-IODOBENZOYL)-5-METHOXY-2-METHYL INDOLE-3-ACETIC ACID

登记号

• PubChem SID: 160969040; 99444454
• PubChem CID: 447835

理论计算性质

JChem

• Acid pKa: 3.8371706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.18827
• LogD (pH = 7.4): 0.60965693
• Log P: 3.8545742
• 摩尔折射率: 103.3683 cm^3
• 极化性: 40.52041 Å^3
• 极化表面积: 68.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.32
• LOG S: -4.94
• 溶解度: 5.12e-03 g/l

详细说明

DrugBank - DB07983

Drug information: experimental