Metralindole hydrochloride - ≥95% , CAS No.53734-79-5

CAS: 53734-79-5 Cat. No.: M1064704 Molecular Weight: 291.78 PubChem CID: 171296

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1CCN2C3=C(C=C(C=C3)OC)C4=C2C1=NCC4.Cl
• IUPAC Name: 12-methoxy-4-methyl-1,4,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10(15),11,13-pentaene;hydrochloride
• InChIKey: RQQVSZWEVNAKGW-UHFFFAOYSA-N
• INCHI: 1S/C15H17N3O.ClH/c1-17-7-8-18-13-4-3-10(19-2)9-12(13)11-5-6-16-15(17)14(11)18;/h3-4,9H,5-8H2,1-2H3;1H
• Isomeric SMILES: CN1CCN2C3=C(C=C(C=C3)OC)C4=C2C1=NCC4.Cl
• PubChem CID: 171296
• Molecular Weight: 291.78

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Pyridoindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Pyridoindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta carbolines
• Alternative Parents: 3-alkylindoles Anisoles Alkyl aryl ethers Imidolactams Pyrroles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Carboximidamides Carboxamidines Azacyclic compounds Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Beta-carboline - 3-alkylindole - Indole - Anisole - Alkyl aryl ether - Imidolactam - Benzenoid - Heteroaromatic compound - Pyrrole - Amidine - Carboxylic acid amidine - Ether - Azacycle - Carboximidamide - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Hydrochloride - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as beta carbolines. These are compounds containing a 9H-pyrido[3,4-b]indole moiety.
• 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: 291.770 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 291.114 Da
• Monoisotopic Mass: 291.114 Da
• Topological Polar Surface Area: 29.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 397.000
• 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: 2

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