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Molecule
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
Identifiers
CAS Registry Number
2882-15-7
SMILES
COc1ccc2[nH]c(C)c(CC(=O)O)c2c1
InChI Key
TXWGINUZLBAKDF-UHFFFAOYSA-N
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)
Names and Synonyms
- 5-Methoxy-2-Methylindole-3-Acetic Acid Systematic Name
- 1H-Indole-3-acetic acid, 5-methoxy-2-methyl- Synonym
- Indole-3-acetic acid, 5-methoxy-2-methyl- Synonym
- 5-Methoxy-2-methyl-1H-indole-3-acetic acid Synonym
- De(chlorobenzoyl)indomethacin Synonym
- 5-Methoxy-2-methylindole-3-acetic acid Synonym
- 2-Methyl-5-methoxy-3-indolylacetic acid Synonym
- 5-Methoxy-2-methylindol-3-acetic acid Synonym
- 2-Methyl-5-methoxyindole-3-acetic acid Synonym
- N-Des(4-chlorobenzoyl)indomethacin Synonym
- 5-Methoxy-2-methyl-3-indolylacetic acid Synonym
- 2-(5-Methoxy-2-methyl-1H-indol-3-yl)acetic acid Synonym
- NSC 97026 Synonym
- (5-Methoxy-2-methyl-1H-indol-3-yl)acetic acid Synonym
- 2-(5-Methoxy-2-methylindol-3-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.24 g/mol | CAS Common Chemistry |
| 219.23999999999998 g/mol | RDKit | |
| 220.248 g/mol | chempirical lib | |
| 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 |
| 62.32 Ų | RDKit | |
| 58.53 Ų | chempirical lib | |
| LogP | 2.1120200000000002 | RDKit |
| 2.112 | RDKit | |
| Molar Refractivity | 60.92750000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 219.089543276 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
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60
40
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 = 219.24 g/mol. Edit any field — others recompute live.
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