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Molecule
Ethyl 5-(Acetyloxy)-1,2-Dimethyl-1H-Indole-3-Carboxylate
CAS: 40945-79-7 · C15H17NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40945-79-7
- Molecular Formula
- C15H17NO4
- Molecular Mass
- 275.30 g/mol
Identifiers
CAS Registry Number
40945-79-7
SMILES
CCOC(=O)c1c(C)n(C)c2ccc(OC(C)=O)cc12
InChI Key
AEWNSBCPMQKSLN-UHFFFAOYSA-N
InChI
InChI=1S/C15H17NO4/c1-5-19-15(18)14-9(2)16(4)13-7-6-11(8-12(13)14)20-10(3)17/h6-8H,5H2,1-4H3
Names and Synonyms
- Ethyl 5-(Acetyloxy)-1,2-Dimethyl-1H-Indole-3-Carboxylate Systematic Name
- 1H-Indole-3-carboxylic acid, 5-(acetyloxy)-1,2-dimethyl-, ethyl ester Synonym
- Ethyl 5-(acetyloxy)-1,2-dimethyl-1H-indole-3-carboxylate Synonym
- Ethyl 5-acetoxy-1,2-dimethyl-1H-indole-3-carboxylate Synonym
- Ethyl 1,2-dimethyl-5-acetoxy-1H-indole-3-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 275.30 g/mol | CAS Common Chemistry |
| 275.304 g/mol | RDKit | |
| 276.312 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C=1C=2C=C(OC(=O)C)C=CC2N(C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H17NO4/c1-5-19-15(18)14-9(2)16(4)13-7-6-11(8-12(13)14)20-10(3)17/h6-8H,5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AEWNSBCPMQKSLN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 5-(acetyloxy)-1,2-dimethyl-1H-indole-3-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 2.5887200000000004 | RDKit |
| 2.5887 | RDKit | |
| Molar Refractivity | 74.92150000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 275.115758024 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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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 = 275.30 g/mol. Edit any field — others recompute live.
