1-(1h-Indol-5-yl)ethylamine adipate , CAS No.1282097-87-3

CAS: 1282097-87-3 Cat. No.: H931455 Molecular Weight: 306.360

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C1=CC2=C(C=C1)NC=C2)N.C(CCC(=O)O)CC(=O)O
• IUPAC Name: hexanedioic acid;1-(1H-indol-5-yl)ethanamine
• InChIKey: NLWZBJRILRVPDS-UHFFFAOYSA-N
• INCHI: 1S/C10H12N2.C6H10O4/c1-7(11)8-2-3-10-9(6-8)4-5-12-10;7-5(8)3-1-2-4-6(9)10/h2-7,12H,11H2,1H3;1-4H2,(H,7,8)(H,9,10)
• Molecular Weight: 306.360

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: Medium-chain fatty acids Aralkylamines Dicarboxylic acids and derivatives Benzenoids Pyrroles Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Indole - Medium-chain fatty acid - Aralkylamine - Dicarboxylic acid or derivatives - Benzenoid - Fatty acid - Fatty acyl - Heteroaromatic compound - Pyrrole - Carboxylic acid derivative - Azacycle - Carboxylic acid - Organic oxide - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Hydrocarbon derivative - 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: 306.360 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 306.158 Da
• Monoisotopic Mass: 306.158 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 272.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3