Back to Search
Molecule
5-Methoxy-2-Methylindole-3-Acetic Acid Methyl Ester
CAS: 7588-36-5 · C13H15NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7588-36-5
- Molecular Formula
- C13H15NO3
- Molecular Mass
- 233.27 g/mol
Identifiers
CAS Registry Number
7588-36-5
SMILES
COC(=O)Cc1c(C)[nH]c2ccc(OC)cc12
InChI Key
JYUNCKSXPPDNRM-UHFFFAOYSA-N
InChI
InChI=1S/C13H15NO3/c1-8-10(7-13(15)17-3)11-6-9(16-2)4-5-12(11)14-8/h4-6,14H,7H2,1-3H3
Names and Synonyms
- 5-Methoxy-2-Methylindole-3-Acetic Acid Methyl Ester Systematic Name
- 1H-Indole-3-acetic acid, 5-methoxy-2-methyl-, methyl ester Synonym
- Indole-3-acetic acid, 5-methoxy-2-methyl-, methyl ester Synonym
- Methyl 5-methoxy-2-methylindole-3-acetate Synonym
- 5-Methoxy-2-methylindole-3-acetic acid methyl ester Synonym
- Methyl 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.27 g/mol | CAS Common Chemistry |
| 233.267 g/mol | RDKit | |
| 234.275 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)CC=1C=2C=C(OC)C=CC2NC1C | CAS Common Chemistry |
| InChI | InChI=1S/C13H15NO3/c1-8-10(7-13(15)17-3)11-6-9(16-2)4-5-12(11)14-8/h4-6,14H,7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JYUNCKSXPPDNRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54-56 °C | CAS Common Chemistry |
| Name | 5-Methoxy-2-methylindole-3-acetic acid methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 51.32000000000001 Ų | RDKit |
| 51.32 Ų | RDKit | |
| 47.53 Ų | chempirical lib | |
| LogP | 2.2004200000000003 | RDKit |
| 2.2004 | RDKit | |
| 2.05 | chempirical lib | |
| Molar Refractivity | 65.30770000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| Exact Mass | 233.10519334 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 233.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H15NO3.
