N-[2-(1H-indol-3-yl)ethyl]-2-[4-(2-methylpropyl)phenyl]propanamide , CAS No.313499-54-6

CAS: 313499-54-6 Cat. No.: N946255 Molecular Weight: 348.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)CC1=CC=C(C=C1)C(C)C(=O)NCCC2=CNC3=CC=CC=C32
• IUPAC Name: N-[2-(1H-indol-3-yl)ethyl]-2-[4-(2-methylpropyl)phenyl]propanamide
• InChIKey: RQALFBAYWUEKQO-UHFFFAOYSA-N
• INCHI: 1S/C23H28N2O/c1-16(2)14-18-8-10-19(11-9-18)17(3)23(26)24-13-12-20-15-25-22-7-5-4-6-21(20)22/h4-11,15-17,25H,12-14H2,1-3H3,(H,24,26)
• Molecular Weight: 348.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Bicyclic monoterpenoids
• Alternative Parents: Phenylacetamides Aromatic monoterpenoids 3-alkylindoles Phenylpropanes Substituted pyrroles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: P-cymene - Aromatic monoterpenoid - Bicyclic monoterpenoid - 3-alkylindole - Phenylacetamide - Indole - Indole or derivatives - Phenylpropane - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
• 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: 348.500 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 7
• Exact Mass: 348.22 Da
• Monoisotopic Mass: 348.22 Da
• Topological Polar Surface Area: 44.900 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 441.000
• 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: 1