| Canonical Smiles | CCOC(=O)C1=CC2=C(N1)C=C(C=C2F)F |
|---|---|
| IUPAC Name | ethyl 4,6-difluoro-1H-indole-2-carboxylate |
| InChIKey | ISBZIGKSIQWVQA-UHFFFAOYSA-N |
| INCHI | 1S/C11H9F2NO2/c1-2-16-11(15)10-5-7-8(13)3-6(12)4-9(7)14-10/h3-5,14H,2H2,1H3 |
| Isomeric SMILES | CCOC(=O)C1=CC2=C(N1)C=C(C=C2F)F |
| PubChem CID | 24728050 |
| Molecular Weight | 225.19 |
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 | Indolecarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Indolecarboxylic acids and derivatives |
| Alternative Parents | Indoles Pyrrole carboxylic acids and derivatives Substituted pyrroles Benzenoids Aryl fluorides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Indolecarboxylic acid derivative - Indole - Pyrrole-2-carboxylic acid or derivatives - Aryl fluoride - Aryl halide - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organofluoride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. |
| External Descriptors | Not available |
| Molecular Weight | 225.190 g/mol |
|---|---|
| XLogP3 | 2.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 225.06 Da |
| Monoisotopic Mass | 225.06 Da |
| Topological Polar Surface Area | 42.100 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 275.000 |
| 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 |
