2-amino-5-fluoro-6-nitro-1H-indole-3-carboxamide , CAS No.139495-88-8

CAS: 139495-88-8 Cat. No.: A1244118 Molecular Weight: 238.18

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=C2C(=CC(=C1F)[N+](=O)[O-])NC(=C2C(=O)N)N
• IUPAC Name: 2-amino-5-fluoro-6-nitro-1H-indole-3-carboxamide
• InChIKey: XDKKNTPKFHOZAN-UHFFFAOYSA-N
• INCHI: 1S/C9H7FN4O3/c10-4-1-3-5(2-6(4)14(16)17)13-8(11)7(3)9(12)15/h1-2,13H,11H2,(H2,12,15)
• Molecular Weight: 238.18

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: Indoles Pyrrole carboxamides Nitroaromatic compounds Substituted pyrroles Aryl fluorides Benzenoids Vinylogous amides Heteroaromatic compounds Primary carboxylic acid amides Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organic oxides Hydrocarbon derivatives Organic salts Organic zwitterions Organofluorides Organooxygen compounds Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxamide derivative - Indole - Nitroaromatic compound - Pyrrole-3-carboxamide - Pyrrole-3-carboxylic acid or derivatives - Aryl fluoride - Aryl halide - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Vinylogous amide - Carboxamide group - C-nitro compound - Primary carboxylic acid amide - Organic nitro compound - Amino acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Azacycle - Organofluoride - Organic oxygen compound - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Organic zwitterion - Amine - Organic salt - 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: 238.180 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 238.05 Da
• Monoisotopic Mass: 238.05 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 348.000
• 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