Back to Search
5-Methyl-3-Indoleacetic Acid
CAS: 1912-47-6 | C11H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1912-47-6
Molecular Formula:
C11H11NO2
Molecular Mass:
189.21 g/mol
Names and Synonyms:
5-Methyl-3-Indoleacetic Acid
1H-Indole-3-acetic acid, 5-methyl-
Indole-3-acetic acid, 5-methyl-
5-Methyl-1H-indole-3-acetic acid
5-Methyl-3-indoleacetic acid
2-(5-Methyl-1H-indol-3-yl)acetic acid
NSC 21428
Identifiers:
SMILES:
Cc1ccc2[nH]cc(CC(=O)O)c2c1
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)
Key Properties
Melting Point
151 °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 | 189.21 g/mol | CAS Common Chemistry |
| 189.214 g/mol | RDKit | |
| 189.078978592 g/mol | RDKit | |
| 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 |
| LogP | 2.10342 | RDKit |
| Molar Refractivity | 54.37550000000002 | RDKit |
