4-(4-tert-butylphenyl)-2-(1H-indol-3-yl)-4-oxobutanoic acid - ≥90% , CAS No.937604-76-7

CAS: 937604-76-7 Cat. No.: T928999 PubChem CID: 3760358

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC=C(C=C1)C(=O)CC(C2=CNC3=CC=CC=C32)C(=O)O
• IUPAC Name: 4-(4-tert-butylphenyl)-2-(1H-indol-3-yl)-4-oxobutanoic acid
• InChIKey: XBFFWUXQRIRPCQ-UHFFFAOYSA-N
• INCHI: 1S/C22H23NO3/c1-22(2,3)15-10-8-14(9-11-15)20(24)12-17(21(25)26)18-13-23-19-7-5-4-6-16(18)19/h4-11,13,17,23H,12H2,1-3H3,(H,25,26)
• Isomeric SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)CC(C2=CNC3=CC=CC=C32)C(=O)O
• PubChem CID: 3760358

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 Phenylpropanes Gamma-keto acids and derivatives Benzoyl derivatives Aryl alkyl ketones Substituted pyrroles Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole-3-acetic acid derivative - Alkyl-phenylketone - Butyrophenone - 3-alkylindole - Indole - Phenylketone - Phenylpropane - Benzoyl - Gamma-keto acid - Aryl ketone - Aryl alkyl ketone - Substituted pyrrole - Benzenoid - Keto acid - Monocyclic benzene moiety - Heteroaromatic compound - Pyrrole - Ketone - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organonitrogen compound - Carbonyl group - Organooxygen compound - Organic nitrogen 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: 349.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 349.168 Da
• Monoisotopic Mass: 349.168 Da
• Topological Polar Surface Area: 70.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 516.000
• 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