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Ethyl 5-Methoxy-1H-Indole-2-Carboxylate
CAS: 4792-58-9 | C12H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4792-58-9
Molecular Formula:
C12H13NO3
Molecular Mass:
219.24 g/mol
Names and Synonyms:
Ethyl 5-Methoxy-1H-Indole-2-Carboxylate
1H-Indole-2-carboxylic acid, 5-methoxy-, ethyl ester
5-Methoxyindole-2-carboxylic acid ethyl ester
2-Carbethoxy-5-methoxyindole
5-Methoxy-2-carbethoxyindole
2-Ethoxycarbonyl-5-methoxyindole
NSC 30929
Ethyl 5-methoxy-2,3-1H-indole-2-carboxylate
Indole-2-carboxylic acid, 5-methoxy-, ethyl ester
Ethyl 5-methoxy-1H-indole-2-carboxylate
Ethyl 5-methoxyindole-2-carboxylate
Identifiers:
SMILES:
CCOC(=O)c1cc2cc(OC)ccc2[nH]1
InChI:
InChI=1S/C12H13NO3/c1-3-16-12(14)11-7-8-6-9(15-2)4-5-10(8)13-11/h4-7,13H,3H2,1-2H3
Key Properties
Melting Point
156 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 219.24 g/mol | CAS Common Chemistry |
| 219.23999999999998 g/mol | RDKit | |
| 219.089543276 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC=2C=C(OC)C=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H13NO3/c1-3-16-12(14)11-7-8-6-9(15-2)4-5-10(8)13-11/h4-7,13H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NPIUAXNFAUGNHP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156 °C | CAS Common Chemistry |
| Name | Ethyl 5-methoxy-1H-indole-2-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 51.32 Ų | RDKit |
| LogP | 2.3532 | RDKit |
| Molar Refractivity | 60.80720000000002 | RDKit |
