2-(1H-Indol-3-yl)-N-(5-methylisoxazol-3-yl)-2-oxoacetamide - ≥95% , CAS No.893783-88-5

CAS: 893783-88-5 Cat. No.: H1018707 Molecular Weight: 269.26 PubChem CID: 4687150

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=NO1)NC(=O)C(=O)C2=CNC3=CC=CC=C32
• IUPAC Name: 2-(1H-indol-3-yl)-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide
• InChIKey: ZBLHLLGKMABYSB-UHFFFAOYSA-N
• INCHI: 1S/C14H11N3O3/c1-8-6-12(17-20-8)16-14(19)13(18)10-7-15-11-5-3-2-4-9(10)11/h2-7,15H,1H3,(H,16,17,19)
• Isomeric SMILES: CC1=CC(=NO1)NC(=O)C(=O)C2=CNC3=CC=CC=C32
• PubChem CID: 4687150
• Molecular Weight: 269.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: N-arylamides Aryl ketones Substituted pyrroles Imidolactams Benzenoids Vinylogous amides Isoxazoles Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - N-arylamide - Aryl ketone - Substituted pyrrole - Benzenoid - Imidolactam - Vinylogous amide - Azole - Heteroaromatic compound - Isoxazole - Pyrrole - Carboxamide group - Secondary carboxylic acid amide - Ketone - Oxacycle - Azacycle - Carboxylic acid derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Aldehyde - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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: 269.250 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 269.08 Da
• Monoisotopic Mass: 269.08 Da
• Topological Polar Surface Area: 88.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 401.000
• 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