tert-Butyl (2-(5-bromo-1H-indol-3-yl)ethyl)carbamate - ≥95% , CAS No.174021-63-7

CAS: 174021-63-7 Cat. No.: T1048527 Peso molecular: 339.23 PubChem CID: 10980685

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)NCCC1=CNC2=C1C=C(C=C2)Br
• IUPAC Name: tert-butyl N-[2-(5-bromo-1H-indol-3-yl)ethyl]carbamate
• InChIKey: LBBYTSPEGLJUIK-UHFFFAOYSA-N
• INCHI: 1S/C15H19BrN2O2/c1-15(2,3)20-14(19)17-7-6-10-9-18-13-5-4-11(16)8-12(10)13/h4-5,8-9,18H,6-7H2,1-3H3,(H,17,19)
• Isómeros SMILES: CC(C)(C)OC(=O)NCCC1=CNC2=C1C=C(C=C2)Br
• PubChem CID: 10980685
• Peso molecular: 339.23

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 Aryl bromides Heteroaromatic compounds Carbamate esters Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Aryl bromide - Aryl halide - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Carbamic acid ester - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - 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: 339.230 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 338.063 Da
• Monoisotopic Mass: 338.063 Da
• Topological Polar Surface Area: 54.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 343.000
• 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