| Canonical Smiles | C1C(NC2=C1C=C(C=C2)Cl)C(=O)O |
|---|---|
| IUPAC Name | 5-chloro-2,3-dihydro-1H-indole-2-carboxylic acid |
| InChIKey | FXZZXHFPSBXQKT-UHFFFAOYSA-N |
| INCHI | 1S/C9H8ClNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-3,8,11H,4H2,(H,12,13) |
| Isomeric SMILES | C1C(NC2=C1C=C(C=C2)Cl)C(=O)O |
| PubChem CID | 18473684 |
| Molecular Weight | 197.62 |
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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 | Alpha amino acids Indolines Secondary alkylarylamines Aralkylamines Benzenoids Aryl chlorides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Indolecarboxylic acid - Alpha-amino acid - Alpha-amino acid or derivatives - Dihydroindole - Aralkylamine - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Benzenoid - Amino acid or derivatives - Amino acid - Azacycle - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - 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 | 197.620 g/mol |
|---|---|
| XLogP3 | 2.200 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 197.024 Da |
| Monoisotopic Mass | 197.024 Da |
| Topological Polar Surface Area | 49.300 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 222.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
