(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)acetic acid - ≥93% , CAS No.383131-71-3

CAS: 383131-71-3 Cat. No.: B1041497 Molecular Weight: 286.100

GRADE & PURITY ≥93%

Storage

Room temperature

Specifications

Specifications & Purity

≥93%

Storage

Room temperature

Purity

≥93%

Names and Identifiers

• Canonical Smiles: CC1=C(C2=C(N1)C(=CC(=C2)Br)F)CC(=O)O
• IUPAC Name: 2-(5-bromo-7-fluoro-2-methyl-1H-indol-3-yl)acetic acid
• InChIKey: UXKQFTKBOIMTCE-UHFFFAOYSA-N
• INCHI: 1S/C11H9BrFNO2/c1-5-7(4-10(15)16)8-2-6(12)3-9(13)11(8)14-5/h2-3,14H,4H2,1H3,(H,15,16)
• Molecular Weight: 286.100

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolyl carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolyl carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indole-3-acetic acid derivatives
• Alternative Parents: 3-alkylindoles Substituted pyrroles Benzenoids Aryl fluorides Aryl bromides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole-3-acetic acid derivative - 3-alkylindole - Indole - Aryl bromide - Aryl fluoride - Aryl halide - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organohalogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organobromide - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indole-3-acetic acid derivatives. These are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole.
• 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: 286.100 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 284.98 Da
• Monoisotopic Mass: 284.98 Da
• Topological Polar Surface Area: 53.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 289.000
• 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