| Canonical Smiles | C1=CC2=C(C=C1Br)NC=C2CC(C(=O)O)N |
|---|---|
| IUPAC Name | 2-amino-3-(6-bromo-1H-indol-3-yl)propanoic acid |
| InChIKey | OAORYCZPERQARS-UHFFFAOYSA-N |
| INCHI | 1S/C11H11BrN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16) |
| Isomeric SMILES | C1=CC2=C(C=C1Br)NC=C2CC(C(=O)O)N |
| Molecular Weight | 283.12 |
| Reaxy-Rn | 4691295 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4691295&ln= |
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 | 3-alkylindoles Alpha amino acids Aralkylamines Substituted pyrroles Aryl bromides Benzenoids Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Monoalkylamines Organic oxides Organobromides Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Indolyl carboxylic acid derivative - Alpha-amino acid - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Aralkylamine - Aryl halide - Substituted pyrrole - Aryl bromide - Benzenoid - Pyrrole - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic nitrogen compound - Primary aliphatic amine - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Primary amine - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - 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 | 283.120 g/mol |
|---|---|
| XLogP3 | -0.200 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 282 Da |
| Monoisotopic Mass | 282 Da |
| Topological Polar Surface Area | 79.100 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 275.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
