1-(1H-indol-3-ylmethyl)piperidine-4-carboxylic Acid - ≥95% , CAS No.100957-76-4

CAS: 100957-76-4 Cat. No.: H1063881 Molecular Weight: 258.32 PubChem CID: 7174650

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCC1C(=O)O)CC2=CNC3=CC=CC=C32
• IUPAC Name: 1-(1H-indol-3-ylmethyl)piperidine-4-carboxylic acid
• InChIKey: QNHYWDRTEHWTAR-UHFFFAOYSA-N
• INCHI: 1S/C15H18N2O2/c18-15(19)11-5-7-17(8-6-11)10-12-9-16-14-4-2-1-3-13(12)14/h1-4,9,11,16H,5-8,10H2,(H,18,19)
• Isomeric SMILES: C1CN(CCC1C(=O)O)CC2=CNC3=CC=CC=C32
• PubChem CID: 7174650
• Molecular Weight: 258.32

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: Piperidinecarboxylic acids Aralkylamines Substituted pyrroles Benzenoids Quaternary ammonium salts Heteroaromatic compounds Trialkylamines Carboxylic acid salts Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic salts Carbonyl compounds Organic zwitterions Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Piperidinecarboxylic acid - Aralkylamine - Piperidine - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Quaternary ammonium salt - Pyrrole - Carboxylic acid salt - Tertiary aliphatic amine - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic zwitterion - Carbonyl group - Organic salt - Organic oxide - 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: 258.320 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 258.137 Da
• Monoisotopic Mass: 258.137 Da
• Topological Polar Surface Area: 56.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 326.000
• 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