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5-Methoxy-2-Methylindole-3-Acetic Acid
CAS: 2882-15-7 | C12H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2882-15-7
Molecular Formula:
C12H13NO3
Molecular Mass:
219.24 g/mol
Names and Synonyms:
5-Methoxy-2-Methylindole-3-Acetic Acid
1H-Indole-3-acetic acid, 5-methoxy-2-methyl-
Indole-3-acetic acid, 5-methoxy-2-methyl-
5-Methoxy-2-methyl-1H-indole-3-acetic acid
De(chlorobenzoyl)indomethacin
5-Methoxy-2-methylindole-3-acetic acid
2-Methyl-5-methoxy-3-indolylacetic acid
5-Methoxy-2-methylindol-3-acetic acid
2-Methyl-5-methoxyindole-3-acetic acid
N-Des(4-chlorobenzoyl)indomethacin
5-Methoxy-2-methyl-3-indolylacetic acid
2-(5-Methoxy-2-methyl-1H-indol-3-yl)acetic acid
NSC 97026
(5-Methoxy-2-methyl-1H-indol-3-yl)acetic acid
2-(5-Methoxy-2-methylindol-3-yl)acetic acid
Identifiers:
SMILES:
COc1ccc2[nH]c(C)c(CC(=O)O)c2c1
InChI:
InChI=1S/C12H13NO3/c1-7-9(6-12(14)15)10-5-8(16-2)3-4-11(10)13-7/h3-5,13H,6H2,1-2H3,(H,14,15)
Key Properties
Melting Point
161-162 °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 | 219.24 g/mol | CAS Common Chemistry |
| 219.23999999999998 g/mol | RDKit | |
| 219.089543276 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=1C=2C=C(OC)C=CC2NC1C | CAS Common Chemistry |
| InChI | InChI=1S/C12H13NO3/c1-7-9(6-12(14)15)10-5-8(16-2)3-4-11(10)13-7/h3-5,13H,6H2,1-2H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=TXWGINUZLBAKDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161-162 °C | CAS Common Chemistry |
| Name | 5-Methoxy-2-methylindole-3-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.32000000000001 Ų | RDKit |
| LogP | 2.1120200000000002 | RDKit |
| Molar Refractivity | 60.92750000000002 | RDKit |
