(2S)-2-amino-3-(1H-indol-3-yl)-N-methylpropanamide - ≥95% , CAS No.53708-63-7

CAS: 53708-63-7 Cat. No.: S997886 Peso molecular: 217.270 Número EC: 885-466-0

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CNC(=O)[C@H](CC1=CNC2=CC=CC=C21)N
• IUPAC Name: (2S)-2-amino-3-(1H-indol-3-yl)-N-methylpropanamide
• InChIKey: YCTBLMQFTMPXBD-JTQLQIEISA-N
• INCHI: 1S/C12H15N3O/c1-14-12(16)10(13)6-8-7-15-11-5-3-2-4-9(8)11/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)/t10-/m0/s1
• Peso molecular: 217.270

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Tryptamines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tryptamines and derivatives
• Alternative Parents: Alpha amino acid amides 3-alkylindoles Aralkylamines Substituted pyrroles Fatty amides Benzenoids Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - Triptan - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Aralkylamine - Fatty amide - Substituted pyrrole - Fatty acyl - Benzenoid - Pyrrole - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic oxide - Carbonyl group - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tryptamines and derivatives. These are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.
• 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: 217.270 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 217.122 Da
• Monoisotopic Mass: 217.122 Da
• Topological Polar Surface Area: 70.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 257.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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