| Canonical Smiles | CN1C(=O)CC2=C1C=CC(=C2)F |
|---|---|
| IUPAC Name | 5-fluoro-1-methyl-3H-indol-2-one |
| InChIKey | WROABDKGDNIESH-UHFFFAOYSA-N |
| INCHI | 1S/C9H8FNO/c1-11-8-3-2-7(10)4-6(8)5-9(11)12/h2-4H,5H2,1H3 |
| Isomeric SMILES | CN1C(=O)CC2=C1C=CC(=C2)F |
| Alternate CAS | 41192-31-8 |
| PubChem CID | 14918453 |
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 | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Indoles and derivatives |
| Alternative Parents | Benzenoids Aryl fluorides Tertiary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Indole or derivatives - Aryl fluoride - Aryl halide - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. |
| External Descriptors | Not available |
| Molecular Weight | 165.160 g/mol |
|---|---|
| XLogP3 | 1.100 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Exact Mass | 165.059 Da |
| Monoisotopic Mass | 165.059 Da |
| Topological Polar Surface Area | 20.300 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 207.000 |
| 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 |
