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1H-Indole-3-Carboxylic Acid, Ethyl Ester
CAS: 776-41-0 | C11H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
776-41-0
Molecular Formula:
C11H11NO2
Molecular Mass:
189.21 g/mol
Names and Synonyms:
1H-Indole-3-Carboxylic Acid, Ethyl Ester
1H-Indole-3-carboxylic acid, ethyl ester
Indole-3-carboxylic acid, ethyl ester
Ethyl indole-3-carboxylate
NSC 63796
Ethyl 1H-indole-3-carboxylate
3-(Ethoxycarbonyl)indole
Identifiers:
SMILES:
CCOC(=O)c1c[nH]c2ccccc12
InChI:
InChI=1S/C11H11NO2/c1-2-14-11(13)9-7-12-10-6-4-3-5-8(9)10/h3-7,12H,2H2,1H3
Key Properties
Melting Point
82 °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 | 189.21 g/mol | CAS Common Chemistry |
| 189.214 g/mol | RDKit | |
| 189.078978592 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO2/c1-2-14-11(13)9-7-12-10-6-4-3-5-8(9)10/h3-7,12H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XOUHVMVYFOXTMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82 °C | CAS Common Chemistry |
| Name | 1H-Indole-3-carboxylic acid, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 42.09 Ų | RDKit |
| LogP | 2.3446000000000007 | RDKit |
| Molar Refractivity | 54.255200000000016 | RDKit |
