| Canonical Smiles | C1=CC2=C(C=C1C#N)C(=CN2)CC(C(=O)O)N |
|---|---|
| IUPAC Name | 2-amino-3-(5-cyano-1H-indol-3-yl)propanoic acid |
| InChIKey | RWUVZHFIVNNDBO-UHFFFAOYSA-N |
| INCHI | 1S/C12H11N3O2/c13-5-7-1-2-11-9(3-7)8(6-15-11)4-10(14)12(16)17/h1-3,6,10,15H,4,14H2,(H,16,17) |
| Isomeric SMILES | C1=CC2=C(C=C1C#N)C(=CN2)CC(C(=O)O)N |
| Alternate CAS | 139393-02-5 |
| PubChem CID | 24802060 |
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 | Indolyl carboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Indolyl carboxylic acids and derivatives |
| Alternative Parents | Alpha amino acids 3-alkylindoles Aralkylamines Substituted pyrroles Benzenoids Heteroaromatic compounds Amino acids Nitriles Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Indolyl carboxylic acid derivative - Alpha-amino acid - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Aralkylamine - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Azacycle - Amine - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Cyanide - Organonitrogen compound - Organooxygen compound - Primary amine - Carbonyl group - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. These are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. |
| External Descriptors | Not available |
| Molecular Weight | 229.230 g/mol |
|---|---|
| XLogP3 | -1.100 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 229.085 Da |
| Monoisotopic Mass | 229.085 Da |
| Topological Polar Surface Area | 103.000 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 349.000 |
| 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 |
