| Canonical Smiles | CCOC(=O)C1=CC2=C(C=C1)NC(=C2)C |
|---|---|
| IUPAC Name | ethyl 2-methyl-1H-indole-5-carboxylate |
| InChIKey | YFKMUHCEYGQEJA-UHFFFAOYSA-N |
| INCHI | 1S/C12H13NO2/c1-3-15-12(14)9-4-5-11-10(7-9)6-8(2)13-11/h4-7,13H,3H2,1-2H3 |
| Molecular Weight | 203.240 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Indoles and derivatives |
| Subclass | Indolecarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Indolecarboxylic acids |
| Alternative Parents | Indoles Substituted pyrroles Benzenoids Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Indolecarboxylic acid - Indole - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as indolecarboxylic acids. These are compounds containing a carboxylic acid group linked to an indole. |
| External Descriptors | Not available |
| Molecular Weight | 203.240 g/mol |
|---|---|
| XLogP3 | 2.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Exact Mass | 203.095 Da |
| Monoisotopic Mass | 203.095 Da |
| Topological Polar Surface Area | 42.100 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 242.000 |
| 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 |
