| Canonical Smiles | C1=CC=C(C=C1)CCN2C3=C(C=C(C=C3)Br)C(=O)C2=O |
|---|---|
| IUPAC Name | 5-bromo-1-(2-phenylethyl)indole-2,3-dione |
| InChIKey | XMGYGDOAQMLZAW-UHFFFAOYSA-N |
| INCHI | 1S/C16H12BrNO2/c17-12-6-7-14-13(10-12)15(19)16(20)18(14)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2 |
| Isomeric SMILES | C1=CC=C(C=C1)CCN2C3=C(C=C(C=C3)Br)C(=O)C2=O |
| PubChem CID | 2265401 |
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 | Aryl ketones Benzene and substituted derivatives Aryl bromides Vinylogous amides Tertiary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Indole or derivatives - Aryl ketone - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Tertiary carboxylic acid amide - Carboxamide group - Ketone - Lactam - Carboxylic acid derivative - Azacycle - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organobromide - Organonitrogen compound - 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 | 330.170 g/mol |
|---|---|
| XLogP3 | 3.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Exact Mass | 329.005 Da |
| Monoisotopic Mass | 329.005 Da |
| Topological Polar Surface Area | 37.400 Ų |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Complexity | 392.000 |
| 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 |
