N-Benzyl-2-(1H-indol-3-yl)-N-methyl-2-oxo-acetamide - ≥98% , CAS No.57547-34-9

CAS: 57547-34-9 Cat. No.: N1019399 Peso molecular: 292.300

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CN(CC1=CC=CC=C1)C(=O)C(=O)C2=CNC3=CC=CC=C32
• IUPAC Name: N-benzyl-2-(1H-indol-3-yl)-N-methyl-2-oxoacetamide
• InChIKey: DMYXHLDUOCLXTK-UHFFFAOYSA-N
• INCHI: 1S/C18H16N2O2/c1-20(12-13-7-3-2-4-8-13)18(22)17(21)15-11-19-16-10-6-5-9-14(15)16/h2-11,19H,12H2,1H3
• Peso molecular: 292.300

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Aryl ketones Substituted pyrroles Benzene and substituted derivatives Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Aryl ketone - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Pyrrole - Tertiary carboxylic acid amide - Vinylogous amide - Heteroaromatic compound - Ketone - Carboxamide group - Carboxylic acid derivative - Azacycle - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 292.300 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 292.121 Da
• Monoisotopic Mass: 292.121 Da
• Topological Polar Surface Area: 53.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 417.000
• 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