CAS 1912-33-0|methyl 2-(1H-indol-3-yl)acetate|INDOLE-3-ACETIC ACID METHYL ESTER|Methyl indole-3-acetate|methyl 2-(1H-indol-3-yl)acetate|Methyl 3-indolylacetate|吲哚-3-乙酸甲酯|吲哚-3-醋酸甲酯|Methyl...

基本信息

化学结构

分子式

C₁₁H₁₁NO₂

分子量

189.21054

精确质量

189.0789786

电荷

InChI

InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3

InChIKey

KTHADMDGDNYQRX-UHFFFAOYSA-N

Canonic Smiles

COC(=O)Cc1c[nH]c2c1cccc2

Isomeric Smiles

COC(=O)Cc1c[nH]c2c1cccc2

计算属性

JChem

LogD (pH = 7.4)

1.86

LogD (pH = 5.5)

1.86

Log P

1.86

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

true

Acid pKa

15.04

极化表面积

42.09

极化性

19.79

摩尔折射率

53.22

LOG S

-2.11

数据来源

名称和标识

IUPAC传统名

methyl 2-(1H-indol-3-yl)acetate methyl indole-3-acetate

别名

INDOLE-3-ACETIC ACID METHYL ESTERMethyl indole-3-acetateMethyl 3-indolylacetate吲哚-3-乙酸甲酯吲哚-3-醋酸甲酯Methyl indole-3-acetateIndole-3-acetic acid methyl estermethyl 2-(1H-indol-3-yl)acetate1H-Indole-3-acetic Acid Methyl EsterMethyl β-IndoleacetateMethyl Indole-3-acetate(1H-Indol-3-yl)acetic Acid Methyl EsterNSC 63806Methyl 2-(1H-Indol-3-yl)acetateβ-Indolylacetic Acid Methyl EsterIndole-3-acetic acid, methyl estermethyl beta-indolylacetatemethyl 3-indolylacetateMethyl indol-3-ylacetatebeta-indolylacetic acid methyl estermethyl (indol-3-yl)acetatemethyl (indol-3-yl)acetatemethyl beta-indoleacetate

IUPAC标准名

methyl 2-(1H-indol-3-yl)acetate

名称和标识

数据登录号

CAS号

1912-33-0

EC号

217-622-5

Beilstein号

158031

MDL号

MFCD00022749MFCD00005636