5-Bromo-3-hydroxy-3-(2-oxopropyl)-1,3-dihydro-2H-indol-2-one , CAS No.76325-66-1

CAS: 76325-66-1 Cat. No.: B1359615 Molecular Weight: 284.12 PubChem CID: 53471

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(=O)CC1(C2=C(C=CC(=C2)Br)NC1=O)O
• IUPAC Name: 5-bromo-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one
• InChIKey: JIEOWMKDHNNNHF-UHFFFAOYSA-N
• INCHI: 1S/C11H10BrNO3/c1-6(14)5-11(16)8-4-7(12)2-3-9(8)13-10(11)15/h2-4,16H,5H2,1H3,(H,13,15)
• Isomeric SMILES: CC(=O)CC1(C2=C(C=CC(=C2)Br)NC1=O)O
• PubChem CID: 53471
• Molecular Weight: 284.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolines
• Alternative Parents: Beta-hydroxy ketones Benzenoids Aryl bromides Tertiary alcohols Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - Aryl bromide - Aryl halide - Beta-hydroxy ketone - Benzenoid - Tertiary alcohol - Carboxamide group - Ketone - Secondary carboxylic acid amide - Lactam - Carboxylic acid derivative - Azacycle - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Alcohol - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organobromide - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 284.110 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 282.984 Da
• Monoisotopic Mass: 282.984 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 333.000
• 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