4-(4-(Tert-butyl)phenyl)-2-(1-methylindol-3-YL)-4-oxobutanoic acid , CAS No.937604-78-9

CAS: 937604-78-9 Cat. No.: T946409 PubChem CID: 3852756

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)C1=CC=C(C=C1)C(=O)CC(C2=CN(C3=CC=CC=C32)C)C(=O)O
• IUPAC Name: 4-(4-tert-butylphenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid
• InChIKey: JVAZAHINMGGOFA-UHFFFAOYSA-N
• INCHI: 1S/C23H25NO3/c1-23(2,3)16-11-9-15(10-12-16)21(25)13-18(22(26)27)19-14-24(4)20-8-6-5-7-17(19)20/h5-12,14,18H,13H2,1-4H3,(H,26,27)
• Isómeros SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)CC(C2=CN(C3=CC=CC=C32)C)C(=O)O
• PubChem CID: 3852756

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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 N-alkylindoles Phenylpropanes Aryl alkyl ketones Benzoyl derivatives Gamma-keto acids and derivatives N-methylpyrroles Heteroaromatic compounds Carboxylic acids Monocarboxylic acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole-3-acetic acid derivative - Alkyl-phenylketone - Butyrophenone - 3-alkylindole - N-alkylindole - Indole - Phenylpropane - Phenylketone - Benzoyl - Aryl alkyl ketone - Aryl ketone - Gamma-keto acid - Benzenoid - Substituted pyrrole - Monocyclic benzene moiety - Keto acid - N-methylpyrrole - Heteroaromatic compound - Pyrrole - Ketone - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 363.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 363.183 Da
• Monoisotopic Mass: 363.183 Da
• Topological Polar Surface Area: 59.300 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 544.000
• 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