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

CAS: 153525-55-4 Cat. No.: N1013144 Molecular Weight: 368.49 PubChem CID: 22873800

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: C1C[C@@H](NC1)CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4
• PubChem CID: 22873800
• Molecular Weight: 368.49

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: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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