3-Dealkyl eletriptan - ≥95% , CAS No.1225327-16-1

CAS: 1225327-16-1 Cat. No.: D986822 分子式: C₁₆H₁₅NO₂S 分子量: 285.36 EC番号: 188-351-7 PubChem CID: 46195650

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: C1=CC=C(C=C1)S(=O)(=O)CCC2=CC3=C(C=C2)NC=C3
• IUPAC Name: 5-[2-(benzenesulfonyl)ethyl]-1H-indole
• InChIKey: FRWWPACTWAVMMU-UHFFFAOYSA-N
• INCHI: 1S/C16H15NO2S/c18-20(19,15-4-2-1-3-5-15)11-9-13-6-7-16-14(12-13)8-10-17-16/h1-8,10,12,17H,9,11H2
• 異性体SMILES: C1=CC=C(C=C1)S(=O)(=O)CCC2=CC3=C(C=C2)NC=C3
• PubChem CID: 46195650
• 分子量: 285.36

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Benzenesulfonyl compounds Sulfones Pyrroles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Benzenesulfonyl group - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Sulfonyl - Sulfone - Pyrrole - Azacycle - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 285.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 285.082 Da
• Monoisotopic Mass: 285.082 Da
• Topological Polar Surface Area: 58.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 409.000
• 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