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Molecule
Ethyl 5-Methoxy-1H-Indole-2-Carboxylate
CAS: 4792-58-9 · C12H13NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4792-58-9
- Molecular Formula
- C12H13NO3
- Molecular Mass
- 219.24 g/mol
Identifiers
CAS Registry Number
4792-58-9
SMILES
CCOC(=O)c1cc2cc(OC)ccc2[nH]1
InChI Key
NPIUAXNFAUGNHP-UHFFFAOYSA-N
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
Names and Synonyms
- Ethyl 5-Methoxy-1H-Indole-2-Carboxylate Synonym
- 1H-Indole-2-carboxylic acid, 5-methoxy-, ethyl ester Synonym
- 5-Methoxyindole-2-carboxylic acid ethyl ester Synonym
- 2-Carbethoxy-5-methoxyindole Synonym
- 5-Methoxy-2-carbethoxyindole Synonym
- 2-Ethoxycarbonyl-5-methoxyindole Synonym
- NSC 30929 Synonym
- Ethyl 5-methoxy-2,3-1H-indole-2-carboxylate Synonym
- Indole-2-carboxylic acid, 5-methoxy-, ethyl ester Synonym
- Ethyl 5-methoxy-1H-indole-2-carboxylate Synonym
- Ethyl 5-methoxyindole-2-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.24 g/mol | CAS Common Chemistry |
| 219.23999999999998 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 |
| 47.56 Ų | chempirical lib | |
| LogP | 2.3532 | RDKit |
| Molar Refractivity | 60.80720000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 219.089543276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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.
External Resources
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MW = 219.24 g/mol. Edit any field — others recompute live.
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