5-Chloro-2-methyl-3-(piperidin-4-yl)-1H-indole - ≥97% , CAS No.400801-74-3

CAS: 400801-74-3 Cat. No.: C1266341 Molecular Weight: 248.75 PubChem CID: 12072039

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=C(C2=C(N1)C=CC(=C2)Cl)C3CCNCC3
• IUPAC Name: 5-chloro-2-methyl-3-piperidin-4-yl-1H-indole
• InChIKey: LINSEQUDGLPNDD-UHFFFAOYSA-N
• INCHI: 1S/C14H17ClN2/c1-9-14(10-4-6-16-7-5-10)12-8-11(15)2-3-13(12)17-9/h2-3,8,10,16-17H,4-7H2,1H3
• Isomeric SMILES: CC1=C(C2=C(N1)C=CC(=C2)Cl)C3CCNCC3
• PubChem CID: 12072039
• Molecular Weight: 248.75

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-alkylindoles
• Alternative Parents: Aralkylamines Substituted pyrroles Piperidines Benzenoids Aryl chlorides Heteroaromatic compounds Dialkylamines Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Aralkylamine - Aryl chloride - Aryl halide - Piperidine - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Secondary aliphatic amine - Secondary amine - Azacycle - Amine - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
• 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: 248.750 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 248.108 Da
• Monoisotopic Mass: 248.108 Da
• Topological Polar Surface Area: 27.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 265.000
• 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