2-[1-(benzyloxy)-2-methylpropan-2-yl]-6-fluoro-5-nitro-1H-indole - ≥97% , CAS No.1638771-94-4

CAS: 1638771-94-4 Cat. No.: F630089 Molecular Weight: 342.37 PubChem CID: 91933774

GRADE & PURITY ≥97%

Synonyms

1638771-94-4 | 2-(1-(Benzyloxy)-2-methylpropan-2-yl)-6-fluoro-5-nitro-1H-indole | 2-[1-(benzyloxy)-2-methylpropan-2-yl]-6-fluoro-5-nitro-1H-indole | 6-fluoro-2-(2-methyl-1-phenylmethoxypropan-2-yl)-5-nitro-1H-indole | SCHEMBL23630418 | AMY34705 | MFCD2798

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1638771-94-4 | 2-(1-(Benzyloxy)-2-methylpropan-2-yl)-6-fluoro-5-nitro-1H-indole | 2-[1-(benzyloxy)-2-methylpropan-2-yl]-6-fluoro-5-nitro-1H-indole | 6-fluoro-2-(2-methyl-1-phenylmethoxypropan-2-yl)-5-nitro-1H-indole | SCHEMBL23630418 | AMY34705 | MFCD2798

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(COCC1=CC=CC=C1)C2=CC3=CC(=C(C=C3N2)F)[N+](=O)[O-]
• IUPAC Name: 6-fluoro-2-(2-methyl-1-phenylmethoxypropan-2-yl)-5-nitro-1H-indole
• InChIKey: QSPIMYRCLPKMBI-UHFFFAOYSA-N
• INCHI: 1S/C19H19FN2O3/c1-19(2,12-25-11-13-6-4-3-5-7-13)18-9-14-8-17(22(23)24)15(20)10-16(14)21-18/h3-10,21H,11-12H2,1-2H3
• Isomeric SMILES: CC(C)(COCC1=CC=CC=C1)C2=CC3=CC(=C(C=C3N2)F)[N+](=O)[O-]
• PubChem CID: 91933774
• Molecular Weight: 342.37

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Benzylethers Nitroaromatic compounds Substituted pyrroles Aryl fluorides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organofluorides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzylether - Indole - Nitroaromatic compound - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Dialkyl ether - Ether - Organic oxoazanium - Organic oxide - Organofluoride - Organohalogen compound - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organic zwitterion - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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: 342.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 342.138 Da
• Monoisotopic Mass: 342.138 Da
• Topological Polar Surface Area: 70.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 462.000
• 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