tert-butyl 5-(2-aminoethyl)-1H-indole-1-carboxylate hydrochloride , CAS No.1159823-50-3

CAS: 1159823-50-3 Cat. No.: T1037961 Peso molecular: 296.8 PubChem CID: 46738126

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1C=CC2=C1C=CC(=C2)CCN.Cl
• IUPAC Name: tert-butyl 5-(2-aminoethyl)indole-1-carboxylate;hydrochloride
• InChIKey: MYUXVSOQEVWKDE-UHFFFAOYSA-N
• INCHI: 1S/C15H20N2O2.ClH/c1-15(2,3)19-14(18)17-9-7-12-10-11(6-8-16)4-5-13(12)17;/h4-5,7,9-10H,6,8,16H2,1-3H3;1H
• Isómeros SMILES: CC(C)(C)OC(=O)N1C=CC2=C1C=CC(=C2)CCN.Cl
• PubChem CID: 46738126
• Peso molecular: 296.8

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids
• Alternative Parents: Phenethylamines Indoles Pyrrole carboxylic acids and derivatives 2-arylethylamines Aralkylamines Substituted pyrroles Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid - Indole - Phenethylamine - 2-arylethylamine - Pyrrole-1-carboxylic acid or derivatives - Aralkylamine - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Azacycle - Amine - Hydrocarbon derivative - Primary amine - Organic oxide - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Organic nitrogen compound - Hydrochloride - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indolecarboxylic acids. These are compounds containing a carboxylic acid group linked to an indole.
• 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: 296.790 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 296.129 Da
• Monoisotopic Mass: 296.129 Da
• Topological Polar Surface Area: 57.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 325.000
• 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

XLogP3