3-PROPIONYLINDOLE , CAS No.22582-68-9

CAS: 22582-68-9 Cat. No.: P168765 Fórmula: C₁₁H₁₁NO Peso molecular: 173.216 Número EC: 245-104-9 PubChem CID: 89761

Synonyms

XAA58268 | SR-01000389842 | NSC 63929 | SR-01000389842-1 | ChemDiv2_000237 | 1-(1H-indol-3-yl)-1-propanone | NSC-63929 | 1-(1H-Indol-3-yl)-propan-1-one | 1-(1H-Indol-3-yl)propan-1-one | F53571 | AC-18684 | AB01321360-02 | HMS1369K17 | 1-(3-Indolyl)-1-prop

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

XAA58268 | SR-01000389842 | NSC 63929 | SR-01000389842-1 | ChemDiv2_000237 | 1-(1H-indol-3-yl)-1-propanone | NSC-63929 | 1-(1H-Indol-3-yl)-propan-1-one | 1-(1H-Indol-3-yl)propan-1-one | F53571 | AC-18684 | AB01321360-02 | HMS1369K17 | 1-(3-Indolyl)-1-prop

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

Sonrisas canónicas

CCC(=O)C1=CNC2=CC=CC=C21

IUPAC Name

1-(1H-indol-3-yl)propan-1-one

InChIKey

KMVYYLYKRGELJE-UHFFFAOYSA-N

INCHI

1S/C11H11NO/c1-2-11(13)9-7-12-10-6-4-3-5-8(9)10/h3-7,12H,2H2,1H3

Isómeros SMILES

CCC(=O)C1=CNC2=CC=CC=C21

PubChem CID

89761

Peso molecular

173.216

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: Indoles
• Alternative Parents: Aryl alkyl ketones Substituted pyrroles Benzenoids Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Aryl alkyl ketone - Aryl ketone - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Vinylogous amide - Ketone - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 173.210 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 173.084 Da
• Monoisotopic Mass: 173.084 Da
• Topological Polar Surface Area: 32.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 202.000
• 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

Preguntas frecuentes

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 22582-68-9, the molecular formula is C11H11NO, and the molecular weight is 173.216 g/mol. InChIKey KMVYYLYKRGELJE-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.