tert-Butyl 3-(aminomethyl)-1H-indole-1-carboxylate hydrochloride , CAS No.1401425-95-3

CAS: 1401425-95-3 Cat. No.: T937757 Molecular Weight: 282.760

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1C=C(C2=CC=CC=C21)CN.Cl
• IUPAC Name: tert-butyl 3-(aminomethyl)indole-1-carboxylate;hydrochloride
• InChIKey: DEOHOPFKAGAFLZ-UHFFFAOYSA-N
• INCHI: 1S/C14H18N2O2.ClH/c1-14(2,3)18-13(17)16-9-10(8-15)11-6-4-5-7-12(11)16;/h4-7,9H,8,15H2,1-3H3;1H
• Molecular Weight: 282.760

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids
• Alternative Parents: 3-alkylindoles Pyrrole carboxylic acids and derivatives Aralkylamines Substituted pyrroles Benzenoids Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid - 3-alkylindole - Indole - Pyrrole-1-carboxylic acid or derivatives - Aralkylamine - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Organic nitrogen compound - Hydrochloride - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 282.760 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 282.114 Da
• Monoisotopic Mass: 282.114 Da
• Topological Polar Surface Area: 57.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 311.000
• 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