2-(1H-indol-3-yl)-2-oxo-N-(8-quinolinyl)acetamide - ≥90% , CAS No.946387-03-7

CAS: 946387-03-7 Cat. No.: H936696 Molecular Weight: 315.33 PubChem CID: 5075683

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=CN2)C(=O)C(=O)NC3=CC=CC4=C3N=CC=C4
• IUPAC Name: 2-(1H-indol-3-yl)-2-oxo-N-quinolin-8-ylacetamide
• InChIKey: FMFHAOSZZKQHSE-UHFFFAOYSA-N
• INCHI: 1S/C19H13N3O2/c23-18(14-11-21-15-8-2-1-7-13(14)15)19(24)22-16-9-3-5-12-6-4-10-20-17(12)16/h1-11,21H,(H,22,24)
• Isomeric SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)C(=O)NC3=CC=CC4=C3N=CC=C4
• PubChem CID: 5075683
• Molecular Weight: 315.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolines and derivatives
• Alternative Parents: Indoles N-arylamides Aryl ketones Substituted pyrroles Pyridines and derivatives Benzenoids Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline - Indole - Indole or derivatives - Aryl ketone - N-arylamide - Pyridine - Benzenoid - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Ketone - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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: 315.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 315.101 Da
• Monoisotopic Mass: 315.101 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 495.000
• 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