Back to Search
Ethyl 5-Chloro-1H-Indole-2-Carboxylate
CAS: 4792-67-0 | C11H10ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4792-67-0
Molecular Formula:
C11H10ClNO2
Molecular Mass:
223.66 g/mol
Names and Synonyms:
Ethyl 5-Chloro-1H-Indole-2-Carboxylate
1H-Indole-2-carboxylic acid, 5-chloro-, ethyl ester
Indole-2-carboxylic acid, 5-chloro-, ethyl ester
Ethyl 5-chloroindole-2-carboxylate
5-Chloroindole-2-carboxylic acid ethyl ester
5-Chloro-2-ethoxycarbonylindole
5-Chloro-1H-indole-2-carboxylic acid ethyl ester
NSC 94209
Ethyl 5-chloro-1H-indole-2-carboxylate
Identifiers:
SMILES:
CCOC(=O)c1cc2cc(Cl)ccc2[nH]1
InChI:
InChI=1S/C11H10ClNO2/c1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10/h3-6,13H,2H2,1H3
Key Properties
Melting Point
167-168 °C @ Solvent: Ethanol
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 | 223.66 g/mol | CAS Common Chemistry |
| 223.659 g/mol | RDKit | |
| 223.04000624 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC=2C=C(Cl)C=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H10ClNO2/c1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10/h3-6,13H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LWKIFKYHCJAIAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167-168 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Ethyl 5-chloro-1H-indole-2-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 2.998000000000001 | RDKit |
| Molar Refractivity | 59.26520000000002 | RDKit |
