benzyl 2-(5-bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate - ≥97% , CAS No.331842-86-5

CAS: 331842-86-5 Cat. No.: B1041622 PubChem CID: 9823829

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CC(N(C1)C(=O)OCC2=CC=CC=C2)C(=O)C3=CNC4=C3C=C(C=C4)Br
• IUPAC Name: benzyl 2-(5-bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate
• InChIKey: CWHKVBJSRGJFFN-UHFFFAOYSA-N
• INCHI: 1S/C21H19BrN2O3/c22-15-8-9-18-16(11-15)17(12-23-18)20(25)19-7-4-10-24(19)21(26)27-13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,19,23H,4,7,10,13H2
• Isomeric SMILES: C1CC(N(C1)C(=O)OCC2=CC=CC=C2)C(=O)C3=CNC4=C3C=C(C=C4)Br
• PubChem CID: 9823829

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Indoles Pyrrolidine carboxylic acids Aryl alkyl ketones Substituted pyrroles Aryl bromides Vinylogous amides Heteroaromatic compounds Carbamate esters Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzyloxycarbonyl - Indole - Indole or derivatives - Aryl alkyl ketone - Aryl ketone - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine carboxylic acid - Aryl bromide - Aryl halide - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Vinylogous amide - Carbamic acid ester - Pyrrolidine - Ketone - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
• 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: 427.300 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 426.058 Da
• Monoisotopic Mass: 426.058 Da
• Topological Polar Surface Area: 62.400 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 552.000
• 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