N-[2-(1H-indol-3-yl)ethyl]-3-nitropyridin-2-amine - ≥90% , CAS No.18527-84-9

CAS: 18527-84-9 Cat. No.: N1005220 Molecular Weight: 282.300

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=CN2)CCNC3=C(C=CC=N3)[N+](=O)[O-]
• IUPAC Name: N-[2-(1H-indol-3-yl)ethyl]-3-nitropyridin-2-amine
• InChIKey: XZRKMLTVFCCYGB-UHFFFAOYSA-N
• INCHI: 1S/C15H14N4O2/c20-19(21)14-6-3-8-16-15(14)17-9-7-11-10-18-13-5-2-1-4-12(11)13/h1-6,8,10,18H,7,9H2,(H,16,17)
• Molecular Weight: 282.300

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: 3-alkylindoles
• Alternative Parents: Nitroaromatic compounds Aminopyridines and derivatives Substituted pyrroles Imidolactams Benzenoids Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Nitroaromatic compound - Aminopyridine - Pyridine - Substituted pyrrole - Imidolactam - Benzenoid - Pyrrole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organic salt - Organic zwitterion - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
• 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: 282.300 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 282.112 Da
• Monoisotopic Mass: 282.112 Da
• Topological Polar Surface Area: 86.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 360.000
• 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