| Canonical Smiles | CCOC(=O)C1=C(NC2=C1C=C(C=C2)Br)N |
|---|---|
| IUPAC Name | ethyl 2-amino-5-bromo-1H-indole-3-carboxylate |
| InChIKey | JEEONSIWPYAQME-UHFFFAOYSA-N |
| INCHI | 1S/C11H11BrN2O2/c1-2-16-11(15)9-7-5-6(12)3-4-8(7)14-10(9)13/h3-5,14H,2,13H2,1H3 |
| Isomeric SMILES | CCOC(=O)C1=C(NC2=C1C=C(C=C2)Br)N |
| PubChem CID | 46854353 |
| Molecular Weight | 283.12 |
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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 bromides Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Azacyclic compounds Primary amines Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Indolecarboxylic acid derivative - Indole - Pyrrole-3-carboxylic acid or derivatives - Aryl bromide - Aryl halide - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Vinylogous amide - Pyrrole - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Organic nitrogen compound - Primary amine - 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 | 283.120 g/mol |
|---|---|
| XLogP3 | 3.200 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 282 Da |
| Monoisotopic Mass | 282 Da |
| Topological Polar Surface Area | 68.100 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 |
