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Ethyl 1H-Indole-3-Acetate
CAS: 778-82-5 | C12H13NO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
778-82-5
Molecular Formula:
C12H13NO2
Molecular Mass:
203.24 g/mol
Names and Synonyms:
Ethyl 1H-Indole-3-Acetate
1H-Indole-3-acetic acid, ethyl ester
Indole-3-acetic acid, ethyl ester
Ethyl 1H-indole-3-acetate
Ethyl indole-3-acetate
Ethyl β-indolylacetate
Ethyl indol-3-ylacetate
IAA ethyl ester
3-[(Ethoxycarbonyl)methyl]indole
NSC 38002
Ethyl 2-(1H-indol-3-yl)acetate
Ethyl 2-(indol-3-yl)acetate
(1H-Indol-3-yl)acetic acid ethyl ester
Ethyl (1H-indol-3-yl)acetate
Identifiers:
SMILES:
CCOC(=O)Cc1c[nH]c2ccccc12
InChI:
InChI=1S/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3
Key Properties
Boiling Point
164-166 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
119.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.24 g/mol | CAS Common Chemistry |
| 203.241 g/mol | RDKit | |
| 203.094628656 g/mol | RDKit | |
| Boiling Point | 164-166 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HUDBDWIQSIGUDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119.5 °C | CAS Common Chemistry |
| Name | Ethyl 1H-indole-3-acetate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 42.09 Ų | RDKit |
| LogP | 2.2735000000000003 | RDKit |
| Molar Refractivity | 58.63570000000003 | RDKit |
