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SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC1=C(NC2=C1C=CC=C2C(=O)O)C |
|---|---|
| IUPAC Name | 2,3-dimethyl-1H-indole-7-carboxylic acid |
| InChIKey | ITMIUTVFOTYMOJ-UHFFFAOYSA-N |
| INCHI | 1S/C11H11NO2/c1-6-7(2)12-10-8(6)4-3-5-9(10)11(13)14/h3-5,12H,1-2H3,(H,13,14) |
| Isomeric SMILES | CC1=C(NC2=C1C=CC=C2C(=O)O)C |
| Molecular Weight | 189.216 |
| Reaxy-Rn | 145485 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=145485&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Indoles and derivatives |
| Subclass | Indoles |
| Intermediate Tree Nodes | 3-alkylindoles |
| Direct Parent | 3-methylindoles |
| Alternative Parents | Substituted pyrroles Benzenoids Vinylogous amides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 3-methylindole - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Vinylogous amide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 3-methylindoles. These are aromatic heterocyclic compounds that contain an indole moiety substituted at the 3-position with a methyl group. |
| External Descriptors | Not available |
| Molecular Weight | 189.210 g/mol |
|---|---|
| XLogP3 | 2.300 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 189.079 Da |
| Monoisotopic Mass | 189.079 Da |
| Topological Polar Surface Area | 53.100 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 241.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
