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Ethyl 5-Hydroxy-1H-Indole-2-Carboxylate
CAS: 24985-85-1 | C11H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24985-85-1
Molecular Formula:
C11H11NO3
Molecular Mass:
205.21 g/mol
Names and Synonyms:
Ethyl 5-Hydroxy-1H-Indole-2-Carboxylate
1H-Indole-2-carboxylic acid, 5-hydroxy-, ethyl ester
Indole-2-carboxylic acid, 5-hydroxy-, ethyl ester
Ethyl 5-hydroxy-1H-indole-2-carboxylate
5-Hydroxyindole-2-carboxylic acid ethyl ester
Ethyl 5-hydroxyindole-2-carboxylate
5-Hydroxy-1H-indole-2-carboxylic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1cc2cc(O)ccc2[nH]1
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
Key Properties
Melting Point
146-148 °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 | 205.21 g/mol | CAS Common Chemistry |
| 205.213 g/mol | RDKit | |
| 205.073893212 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 |
| LogP | 2.0502 | RDKit |
| Molar Refractivity | 55.92000000000002 | RDKit |
