tert-butyl 4-(1H-indol-6-ylcarbonyl)piperazine-1-carboxylate , CAS No.913388-30-4

CAS: 913388-30-4 Cat. No.: T942243 Molecular Weight: 329.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CCN(CC1)C(=O)C2=CC3=C(C=C2)C=CN3
• IUPAC Name: tert-butyl 4-(1H-indole-6-carbonyl)piperazine-1-carboxylate
• InChIKey: SXHLITOKKNOWLE-UHFFFAOYSA-N
• INCHI: 1S/C18H23N3O3/c1-18(2,3)24-17(23)21-10-8-20(9-11-21)16(22)14-5-4-13-6-7-19-15(13)12-14/h4-7,12,19H,8-11H2,1-3H3
• Molecular Weight: 329.400

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: Indolecarboxamides and derivatives
• Alternative Parents: Piperazine carboxylic acids Indoles Benzenoids Tertiary carboxylic acid amides Pyrroles Heteroaromatic compounds Carbamate esters Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxamide derivative - Indole - Piperazine-1-carboxylic acid - 1,4-diazinane - Piperazine - Benzenoid - Carbamic acid ester - Tertiary carboxylic acid amide - Pyrrole - Heteroaromatic compound - Carboxamide group - Carboxylic acid derivative - Azacycle - Carbonyl group - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached 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: 329.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 329.174 Da
• Monoisotopic Mass: 329.174 Da
• Topological Polar Surface Area: 65.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 480.000
• 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