3-[(3-Cyanobenzyl)oxy]pyrido[1,2-a]indole-10-carbonitrile , CAS No.338981-95-6

CAS: 338981-95-6 Cat. No.: C936646 Peso molecular: 323.35 PubChem CID: 1488998

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=C(C3=C(N2C=C1)C=C(C=C3)OCC4=CC(=CC=C4)C#N)C#N
• IUPAC Name: 3-[(3-cyanophenyl)methoxy]pyrido[1,2-a]indole-10-carbonitrile
• InChIKey: FFTKKLTXCFVDFT-UHFFFAOYSA-N
• INCHI: 1S/C21H13N3O/c22-12-15-4-3-5-16(10-15)14-25-17-7-8-18-19(13-23)20-6-1-2-9-24(20)21(18)11-17/h1-11H,14H2
• Isómeros SMILES: C1=CC2=C(C3=C(N2C=C1)C=C(C=C3)OCC4=CC(=CC=C4)C#N)C#N
• PubChem CID: 1488998
• Peso molecular: 323.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolopyridines
      • Subclass Indolizines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolopyridines
• Subclass: Indolizines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolizines
• Alternative Parents: Indoles Benzonitriles Alkyl aryl ethers Substituted pyrroles Pyridines and derivatives Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Indole or derivatives - Indolizine - Benzonitrile - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - Pyridine - Heteroaromatic compound - Pyrrole - Ether - Azacycle - Carbonitrile - Nitrile - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indolizines. These are polycyclic compounds containing an indolizine moiety, which is characterized by the presence of a pyrrole ring fused to a pyridine(Pyrrolo[1,2-a]pyridine).
• 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: 323.300 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 323.106 Da
• Monoisotopic Mass: 323.106 Da
• Topological Polar Surface Area: 61.200 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 572.000
• 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