1-Boc-4-BENZYLOXY-3-BROMOINDOLE - ≥95% , CAS No.914349-26-1

CAS: 914349-26-1 Cat. No.: B1060275 Molecular Weight: 402.3 EC Number: 816-393-4 PubChem CID: 40428552

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1C=C(C2=C1C=CC=C2OCC3=CC=CC=C3)Br
• IUPAC Name: tert-butyl 3-bromo-4-phenylmethoxyindole-1-carboxylate
• InChIKey: UACXJDPPSVYRDI-UHFFFAOYSA-N
• INCHI: 1S/C20H20BrNO3/c1-20(2,3)25-19(23)22-12-15(21)18-16(22)10-7-11-17(18)24-13-14-8-5-4-6-9-14/h4-12H,13H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1C=C(C2=C1C=CC=C2OCC3=CC=CC=C3)Br
• PubChem CID: 40428552
• Molecular Weight: 402.3

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: Indoles Pyrrole carboxylic acids and derivatives Phenol ethers Alkyl aryl ethers Substituted pyrroles Benzene and substituted derivatives Aryl bromides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid - Indole - Pyrrole-1-carboxylic acid or derivatives - Phenol ether - Alkyl aryl ether - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Ether - Azacycle - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organobromide - Organonitrogen compound - 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: 402.300 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 401.063 Da
• Monoisotopic Mass: 401.063 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 458.000
• 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