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Molecule
Ethyl 5-Hydroxy-1H-Indole-2-Carboxylate
CAS: 24985-85-1 · C11H11NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24985-85-1
- Molecular Formula
- C11H11NO3
- Molecular Mass
- 205.21 g/mol
Identifiers
CAS Registry Number
24985-85-1
SMILES
CCOC(=O)c1cc2cc(O)ccc2[nH]1
InChI Key
WANAXLMRGYGCPC-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NO3/c1-2-15-11(14)10-6-7-5-8(13)3-4-9(7)12-10/h3-6,12-13H,2H2,1H3
Names and Synonyms
- Ethyl 5-Hydroxy-1H-Indole-2-Carboxylate Common Name
- 1H-Indole-2-carboxylic acid, 5-hydroxy-, ethyl ester Synonym
- Indole-2-carboxylic acid, 5-hydroxy-, ethyl ester Synonym
- Ethyl 5-hydroxy-1H-indole-2-carboxylate Synonym
- 5-Hydroxyindole-2-carboxylic acid ethyl ester Synonym
- Ethyl 5-hydroxyindole-2-carboxylate Synonym
- 5-Hydroxy-1H-indole-2-carboxylic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.21 g/mol | CAS Common Chemistry |
| 205.213 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC=2C=C(O)C=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO3/c1-2-15-11(14)10-6-7-5-8(13)3-4-9(7)12-10/h3-6,12-13H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WANAXLMRGYGCPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146-148 °C | CAS Common Chemistry |
| Name | Ethyl 5-hydroxy-1H-indole-2-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.32 Ų | RDKit |
| 58.56 Ų | chempirical lib | |
| LogP | 2.0502 | RDKit |
| Molar Refractivity | 55.92000000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 205.073893212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 205.21 g/mol. Edit any field — others recompute live.
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