N-Desmethyl eletriptan , CAS No.153525-55-4

CAS: 153525-55-4 Cat. No.: N1013144 Peso molecular: 368.49 PubChem CID: 22873800

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: C1CC(NC1)CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4
• IUPAC Name: 5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-pyrrolidin-2-yl]methyl]-1H-indole
• InChIKey: HHTDENYTSCXDFO-GOSISDBHSA-N
• INCHI: 1S/C21H24N2O2S/c24-26(25,19-6-2-1-3-7-19)12-10-16-8-9-21-20(13-16)17(15-23-21)14-18-5-4-11-22-18/h1-3,6-9,13,15,18,22-23H,4-5,10-12,14H2/t18-/m1/s1
• Isómeros SMILES: C1C[C@@H](NC1)CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4
• PubChem CID: 22873800
• Peso molecular: 368.49

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: 3-alkylindoles
• Alternative Parents: Benzenesulfonyl compounds Aralkylamines Substituted pyrroles Sulfones Pyrrolidines Heteroaromatic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Benzenesulfonyl group - Aralkylamine - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Pyrrole - Pyrrolidine - Sulfone - Sulfonyl - Heteroaromatic compound - Secondary aliphatic amine - Secondary amine - Azacycle - Organic nitrogen compound - Organic oxygen compound - Amine - Organosulfur compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
• 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: 368.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 368.156 Da
• Monoisotopic Mass: 368.156 Da
• Topological Polar Surface Area: 70.300 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 553.000
• 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