(E)-4-(((1H-indol-3-yl)methylene)amino)phenol - ≥98% , CAS No.1401664-05-8

CAS: 1401664-05-8 Cat. No.: E948914 Molecular Weight: 236.270

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=CN2)C=NC3=CC=C(C=C3)O
• IUPAC Name: 4-(1H-indol-3-ylmethylideneamino)phenol
• InChIKey: YSJOHAQUDMOXRF-UHFFFAOYSA-N
• INCHI: 1S/C15H12N2O/c18-13-7-5-12(6-8-13)16-9-11-10-17-15-4-2-1-3-14(11)15/h1-10,17-18H
• Molecular Weight: 236.270

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: 1-hydroxy-2-unsubstituted benzenoids Substituted pyrroles Benzene and substituted derivatives Heteroaromatic compounds Shiff bases Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Shiff base - Propargyl-type 1,3-dipolar organic compound - Aldimine - Organic 1,3-dipolar compound - Azacycle - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Imine - Organic nitrogen compound - 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: 236.270 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 236.095 Da
• Monoisotopic Mass: 236.095 Da
• Topological Polar Surface Area: 48.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 297.000
• 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