alpha-[2-(4-Bromophenyl)-2-oxoethyl]-1H-indole-3-acetic acid - ≥90% , CAS No.78860-79-4

CAS: 78860-79-4 Cat. No.: A984954 Molecular Weight: 372.22 PubChem CID: 3860400

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=CN2)C(CC(=O)C3=CC=C(C=C3)Br)C(=O)O
• IUPAC Name: 4-(4-bromophenyl)-2-(1H-indol-3-yl)-4-oxobutanoic acid
• InChIKey: UKZWMJMQQLWAET-UHFFFAOYSA-N
• INCHI: 1S/C18H14BrNO3/c19-12-7-5-11(6-8-12)17(21)9-14(18(22)23)15-10-20-16-4-2-1-3-13(15)16/h1-8,10,14,20H,9H2,(H,22,23)
• Isomeric SMILES: C1=CC=C2C(=C1)C(=CN2)C(CC(=O)C3=CC=C(C=C3)Br)C(=O)O
• PubChem CID: 3860400
• Molecular Weight: 372.22

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: Alkyl-phenylketones Butyrophenones 3-alkylindoles Aryl alkyl ketones Benzoyl derivatives Gamma-keto acids and derivatives Bromobenzenes Substituted pyrroles Aryl bromides Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Organonitrogen compounds Organobromides Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole-3-acetic acid derivative - Alkyl-phenylketone - Butyrophenone - 3-alkylindole - Indole - Phenylketone - Gamma-keto acid - Benzoyl - Aryl ketone - Aryl alkyl ketone - Halobenzene - Bromobenzene - Benzenoid - Substituted pyrrole - Monocyclic benzene moiety - Keto acid - Aryl bromide - Aryl halide - Pyrrole - Heteroaromatic compound - Ketone - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - 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: 372.200 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 371.016 Da
• Monoisotopic Mass: 371.016 Da
• Topological Polar Surface Area: 70.200 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 448.000
• 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