3-[(4-Methylphenyl)methoxy]pyrido[1,2-a]indole-10-carbonitrile - ≥90% , CAS No.478247-95-9

CAS: 478247-95-9 Cat. No.: M945788 Molecular Weight: 312.37 PubChem CID: 1488990

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)COC2=CC3=C(C=C2)C(=C4N3C=CC=C4)C#N
• IUPAC Name: 3-[(4-methylphenyl)methoxy]pyrido[1,2-a]indole-10-carbonitrile
• InChIKey: WGKDGYPEAYWQHO-UHFFFAOYSA-N
• INCHI: 1S/C21H16N2O/c1-15-5-7-16(8-6-15)14-24-17-9-10-18-19(13-22)20-4-2-3-11-23(20)21(18)12-17/h2-12H,14H2,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)COC2=CC3=C(C=C2)C(=C4N3C=CC=C4)C#N
• PubChem CID: 1488990
• Molecular Weight: 312.37

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolopyridines
• Subclass: Indolizines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolizines
• Alternative Parents: Indoles Toluenes 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 - Alkyl aryl ether - Toluene - Monocyclic benzene moiety - Pyridine - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Nitrile - Carbonitrile - Ether - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 312.400 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 312.126 Da
• Monoisotopic Mass: 312.126 Da
• Topological Polar Surface Area: 37.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 475.000
• 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