Mls002639025 - ≥97% , CAS No.69262-87-9

CAS: 69262-87-9 Cat. No.: M1028874 分子式: C₂₂H₁₈N₂O₂ 分子量: 342.4 PubChem CID: 230289

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

仕様と純度

≥97%

保管条件

Room temperature

純度

≥97%

名前と識別子

カノニカル・スマイル

CC(=O)N1C=C(C2=CC=CC=C21)C(=C)C3=CN(C4=CC=CC=C43)C(=O)C

IUPAC Name

1-[3-[1-(1-acetylindol-3-yl)ethenyl]indol-1-yl]ethanone

InChIKey

NUWOKANBIFXVGS-UHFFFAOYSA-N

INCHI

1S/C22H18N2O2/c1-14(19-12-23(15(2)25)21-10-6-4-8-17(19)21)20-13-24(16(3)26)22-11-7-5-9-18(20)22/h4-13H,1H2,2-3H3

異性体SMILES

CC(=O)N1C=C(C2=CC=CC=C21)C(=C)C3=CN(C4=CC=CC=C43)C(=O)C

PubChem CID

230289

分子量

342.4

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: Substituted pyrroles Benzenoids Heteroaromatic compounds Acetamides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Acetamide - Pyrrole - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - 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: 342.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 342.137 Da
• Monoisotopic Mass: 342.137 Da
• Topological Polar Surface Area: 44.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 551.000
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 69262-87-9, the molecular formula is C22H18N2O2, and the molecular weight is 342.4 g/mol. InChIKey NUWOKANBIFXVGS-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.