3-(1H-indol-5-yl)benzoic Acid - ≥96% , CAS No.886363-16-2

CAS: 886363-16-2 Cat. No.: H1070007 Molecular Weight: 237.258 PubChem CID: 4135877

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Purity

≥96%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)C(=O)O)C2=CC3=C(C=C2)NC=C3
• IUPAC Name: 3-(1H-indol-5-yl)benzoic acid
• InChIKey: VKHHKQSCGXEKEE-UHFFFAOYSA-N
• INCHI: 1S/C15H11NO2/c17-15(18)13-3-1-2-10(9-13)11-4-5-14-12(8-11)6-7-16-14/h1-9,16H,(H,17,18)
• Isomeric SMILES: C1=CC(=CC(=C1)C(=O)O)C2=CC3=C(C=C2)NC=C3
• PubChem CID: 4135877
• Molecular Weight: 237.258

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: Benzoic acids Benzoyl derivatives Pyrroles Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoic acid or derivatives - Benzoic acid - Indole - Benzoyl - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Pyrrole - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - 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: 237.250 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 237.079 Da
• Monoisotopic Mass: 237.079 Da
• Topological Polar Surface Area: 53.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 318.000
• 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