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Molecule
1H-Indole-3-Carboxylic Acid, Ethyl Ester
CAS: 776-41-0 · C11H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 776-41-0
- Molecular Formula
- C11H11NO2
- Molecular Mass
- 189.21 g/mol
Identifiers
CAS Registry Number
776-41-0
SMILES
CCOC(=O)c1c[nH]c2ccccc12
InChI Key
XOUHVMVYFOXTMN-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NO2/c1-2-14-11(13)9-7-12-10-6-4-3-5-8(9)10/h3-7,12H,2H2,1H3
Names and Synonyms
- 1H-Indole-3-Carboxylic Acid, Ethyl Ester Synonym
- 1H-Indole-3-carboxylic acid, ethyl ester Synonym
- Indole-3-carboxylic acid, ethyl ester Synonym
- Ethyl indole-3-carboxylate Synonym
- NSC 63796 Synonym
- Ethyl 1H-indole-3-carboxylate Synonym
- 3-(Ethoxycarbonyl)indole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.21 g/mol | CAS Common Chemistry |
| 189.214 g/mol | RDKit | |
| 190.222 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO2/c1-2-14-11(13)9-7-12-10-6-4-3-5-8(9)10/h3-7,12H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XOUHVMVYFOXTMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82 °C | CAS Common Chemistry |
| Name | 1H-Indole-3-carboxylic acid, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 |
| 38.3 Ų | chempirical lib | |
| LogP | 2.3446000000000007 | RDKit |
| 2.3446 | RDKit | |
| Molar Refractivity | 54.255200000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| Exact Mass | 189.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
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 = 189.21 g/mol. Edit any field — others recompute live.
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