2-{[2-(1H-indol-3-yl)ethyl]amino}-4-(4-methylphenyl)-4-oxobutanoic acid , CAS No.1024718-82-8

CAS: 1024718-82-8 Cat. No.: H1287121 Molecular Weight: 350.42 PubChem CID: 4685123

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C(=O)CC(C(=O)O)NCCC2=CNC3=CC=CC=C32
• IUPAC Name: 2-[2-(1H-indol-3-yl)ethylamino]-4-(4-methylphenyl)-4-oxobutanoic acid
• InChIKey: XSSTYCVTZTYEGV-UHFFFAOYSA-N
• INCHI: 1S/C21H22N2O3/c1-14-6-8-15(9-7-14)20(24)12-19(21(25)26)22-11-10-16-13-23-18-5-3-2-4-17(16)18/h2-9,13,19,22-23H,10-12H2,1H3,(H,25,26)
• Isomeric SMILES: CC1=CC=C(C=C1)C(=O)CC(C(=O)O)NCCC2=CNC3=CC=CC=C32
• PubChem CID: 4685123
• Molecular Weight: 350.42

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Tryptamines and derivatives Butyrophenones 3-alkylindoles Alpha amino acids Gamma-keto acids and derivatives Aryl alkyl ketones Benzoyl derivatives Toluenes Aralkylamines Substituted pyrroles Beta-amino ketones Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-phenylketone - Tryptamine - Butyrophenone - Alpha-amino acid - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Indole or derivatives - Benzoyl - Gamma-keto acid - Aryl alkyl ketone - Aralkylamine - Toluene - Monocyclic benzene moiety - Substituted pyrrole - Beta-aminoketone - Keto acid - Benzenoid - Pyrrole - Heteroaromatic compound - Amino acid - Amino acid or derivatives - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Secondary amine - Azacycle - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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: 350.400 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 350.163 Da
• Monoisotopic Mass: 350.163 Da
• Topological Polar Surface Area: 82.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 488.000
• 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