N-tert-butyl-2-(1H-indol-3-yl)-2-oxoacetamide , CAS No.496028-69-4

CAS: 496028-69-4 Cat. No.: N956153 Molecular Weight: 244.290

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)NC(=O)C(=O)C1=CNC2=CC=CC=C21
• IUPAC Name: N-tert-butyl-2-(1H-indol-3-yl)-2-oxoacetamide
• InChIKey: BWRIXCIVVJNFFX-UHFFFAOYSA-N
• INCHI: 1S/C14H16N2O2/c1-14(2,3)16-13(18)12(17)10-8-15-11-7-5-4-6-9(10)11/h4-8,15H,1-3H3,(H,16,18)
• Molecular Weight: 244.290

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: Aryl ketones Substituted pyrroles Benzenoids Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Aryl ketone - Substituted pyrrole - Benzenoid - Pyrrole - Vinylogous amide - Heteroaromatic compound - Secondary carboxylic acid amide - Ketone - Carboxamide group - Carboxylic acid derivative - Azacycle - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen 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: 244.290 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 244.121 Da
• Monoisotopic Mass: 244.121 Da
• Topological Polar Surface Area: 62.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 346.000
• 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