Back to Search
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
Names and Synonyms:
5-Methoxy-2-Methylindole-3-Acetic Acid Methyl Ester
1H-Indole-3-acetic acid, 5-methoxy-2-methyl-, methyl ester
Indole-3-acetic acid, 5-methoxy-2-methyl-, methyl ester
Methyl 5-methoxy-2-methylindole-3-acetate
5-Methoxy-2-methylindole-3-acetic acid methyl ester
Methyl 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetate
Identifiers:
SMILES:
COC(=O)Cc1c(C)[nH]c2ccc(OC)cc12
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
Key Properties
Melting Point
54-56 °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 | 233.27 g/mol | CAS Common Chemistry |
| 233.267 g/mol | RDKit | |
| 233.10519334 g/mol | RDKit | |
| 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 |
| LogP | 2.2004200000000003 | RDKit |
| Molar Refractivity | 65.30770000000003 | RDKit |
