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Molecule
5-Methyl-3-Indoleacetic Acid
CAS: 1912-47-6 · C11H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1912-47-6
- Molecular Formula
- C11H11NO2
- Molecular Mass
- 189.21 g/mol
Identifiers
CAS Registry Number
1912-47-6
SMILES
Cc1ccc2[nH]cc(CC(=O)O)c2c1
InChI Key
VYFDKXJAORBSAW-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NO2/c1-7-2-3-10-9(4-7)8(6-12-10)5-11(13)14/h2-4,6,12H,5H2,1H3,(H,13,14)
Names and Synonyms
- 5-Methyl-3-Indoleacetic Acid Systematic Name
- 1H-Indole-3-acetic acid, 5-methyl- Synonym
- Indole-3-acetic acid, 5-methyl- Synonym
- 5-Methyl-1H-indole-3-acetic acid Synonym
- 5-Methyl-3-indoleacetic acid Synonym
- 2-(5-Methyl-1H-indol-3-yl)acetic acid Synonym
- NSC 21428 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.21 g/mol | CAS Common Chemistry |
| 189.214 g/mol | RDKit | |
| 190.222 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CC1=CNC=2C=CC(=CC21)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO2/c1-7-2-3-10-9(4-7)8(6-12-10)5-11(13)14/h2-4,6,12H,5H2,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=VYFDKXJAORBSAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151 °C | CAS Common Chemistry |
| Name | 5-Methyl-3-indoleacetic 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
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8
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| 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
Related molecules
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N-Isopropylphthalimide
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