2-chloroethyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate , CAS No.2827474

CAS: 2827474 Cat. No.: C1246985 Peso molecular: 280.75

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC(CC1=CNC2=CC=CC=C21)NC(=O)OCCCl
• IUPAC Name: 2-chloroethyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate
• InChIKey: YXUIWPHGOSIKIF-UHFFFAOYSA-N
• INCHI: 1S/C14H17ClN2O2/c1-10(17-14(18)19-7-6-15)8-11-9-16-13-5-3-2-4-12(11)13/h2-5,9-10,16H,6-8H2,1H3,(H,17,18)
• Peso molecular: 280.75

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-alkylindoles
• Alternative Parents: Substituted pyrroles Benzenoids Heteroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Substituted pyrrole - Benzenoid - Pyrrole - Carbamic acid ester - Heteroaromatic compound - Carbonic acid derivative - Azacycle - Organopnictogen compound - Organic oxygen compound - Alkyl halide - Organic nitrogen compound - Alkyl chloride - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 280.750 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 280.098 Da
• Monoisotopic Mass: 280.098 Da
• Topological Polar Surface Area: 54.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 301.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1