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Molecule
2-Methyl-1H-Indole-3-Acetic Acid
CAS: 1912-43-2 · C11H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1912-43-2
- Molecular Formula
- C11H11NO2
- Molecular Mass
- 189.21 g/mol
Identifiers
CAS Registry Number
1912-43-2
SMILES
Cc1[nH]c2ccccc2c1CC(=O)O
InChI Key
QJNNHJVSQUUHHE-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NO2/c1-7-9(6-11(13)14)8-4-2-3-5-10(8)12-7/h2-5,12H,6H2,1H3,(H,13,14)
Names and Synonyms
- 2-Methyl-1H-Indole-3-Acetic Acid Systematic Name
- 1H-Indole-3-acetic acid, 2-methyl- Synonym
- Indole-3-acetic acid, 2-methyl- Synonym
- 2-Methyl-1H-indole-3-acetic acid Synonym
- 2-Methylindole-3-acetic acid Synonym
- 2-Methyl-3-indolylacetic acid Synonym
- 2-(2-Methyl-1H-indol-3-yl)acetic acid Synonym
- (2-Methyl-1H-indol-3-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.21 g/mol | CAS Common Chemistry |
| 189.21399999999994 g/mol | RDKit | |
| 189.214 g/mol | RDKit | |
| 190.222 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CC=1C=2C=CC=CC2NC1C | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO2/c1-7-9(6-11(13)14)8-4-2-3-5-10(8)12-7/h2-5,12H,6H2,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=QJNNHJVSQUUHHE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 199-200 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 2-Methyl-1H-indole-3-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 53.09 Ų | RDKit |
| 49.3 Ų | chempirical lib | |
| LogP | 2.10342 | RDKit |
| 2.1034 | RDKit | |
| Molar Refractivity | 54.37550000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| Exact Mass | 189.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 189.21 g/mol. Edit any field — others recompute live.
Related
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