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Molecule
Ethyl 1H-Indole-3-Acetate
CAS: 778-82-5 · C12H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 778-82-5
- Molecular Formula
- C12H13NO2
- Molecular Mass
- 203.24 g/mol
Identifiers
CAS Registry Number
778-82-5
SMILES
CCOC(=O)Cc1c[nH]c2ccccc12
InChI Key
HUDBDWIQSIGUDI-UHFFFAOYSA-N
InChI
InChI=1S/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3
Names and Synonyms
- Ethyl 1H-Indole-3-Acetate Common Name
- 1H-Indole-3-acetic acid, ethyl ester Synonym
- Indole-3-acetic acid, ethyl ester Synonym
- Ethyl 1H-indole-3-acetate Synonym
- Ethyl indole-3-acetate Synonym
- Ethyl β-indolylacetate Synonym
- Ethyl indol-3-ylacetate Synonym
- IAA ethyl ester Synonym
- 3-[(Ethoxycarbonyl)methyl]indole Synonym
- NSC 38002 Synonym
- Ethyl 2-(1H-indol-3-yl)acetate Synonym
- Ethyl 2-(indol-3-yl)acetate Synonym
- (1H-Indol-3-yl)acetic acid ethyl ester Synonym
- Ethyl (1H-indol-3-yl)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.24 g/mol | CAS Common Chemistry |
| 203.241 g/mol | RDKit | |
| 204.249 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)CC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HUDBDWIQSIGUDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119.5 °C | CAS Common Chemistry |
| Name | Ethyl 1H-indole-3-acetate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 42.09 Ų | RDKit |
| 38.3 Ų | chempirical lib | |
| LogP | 2.2735000000000003 | RDKit |
| 2.2735 | RDKit | |
| Molar Refractivity | 58.63570000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 203.094628656 g/mol | RDKit |
| Boiling Point | 164-166 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 203.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H13NO2.
