1-morpholino-2-(2-phenyl-1H-indol-3-yl)-1,2-ethanedione - ≥90% , CAS No.102003-06-5

CAS: 102003-06-5 Cat. No.: M1000795 Peso molecular: 334.37 PubChem CID: 2226467

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: C1COCCN1C(=O)C(=O)C2=C(NC3=CC=CC=C32)C4=CC=CC=C4
• IUPAC Name: 1-morpholin-4-yl-2-(2-phenyl-1H-indol-3-yl)ethane-1,2-dione
• InChIKey: KERBPIDAWSRRIX-UHFFFAOYSA-N
• INCHI: 1S/C20H18N2O3/c23-19(20(24)22-10-12-25-13-11-22)17-15-8-4-5-9-16(15)21-18(17)14-6-2-1-3-7-14/h1-9,21H,10-13H2
• Isómeros SMILES: C1COCCN1C(=O)C(=O)C2=C(NC3=CC=CC=C32)C4=CC=CC=C4
• PubChem CID: 2226467
• Peso molecular: 334.37

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: 2-phenylindoles
• Alternative Parents: Phenylpyrroles Aryl ketones Morpholines Benzene and substituted derivatives Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-phenylindole - 2-phenylpyrrole - Aryl ketone - Monocyclic benzene moiety - Morpholine - Oxazinane - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Tertiary carboxylic acid amide - Vinylogous amide - Carboxamide group - Ketone - Ether - Dialkyl ether - Carboxylic acid derivative - Oxacycle - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2-phenylindoles. These are indoles substituted at the 2-position with a phenyl group.
• 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: 334.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 334.132 Da
• Monoisotopic Mass: 334.132 Da
• Topological Polar Surface Area: 62.400 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 497.000
• 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