5-Fluoro CUMYL-PICA , CAS No.1400742-18-8

CAS: 1400742-18-8 Cat. No.: F1260171 Molecular Weight: 366.47 PubChem CID: 117650397

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(C)(C1=CC=CC=C1)NC(=O)C2=CN(C3=CC=CC=C32)CCCCCF
• IUPAC Name: 1-(5-fluoropentyl)-N-(2-phenylpropan-2-yl)indole-3-carboxamide
• InChIKey: ZJCYQNSYQBCKOD-UHFFFAOYSA-N
• INCHI: 1S/C23H27FN2O/c1-23(2,18-11-5-3-6-12-18)25-22(27)20-17-26(16-10-4-9-15-24)21-14-8-7-13-19(20)21/h3,5-8,11-14,17H,4,9-10,15-16H2,1-2H3,(H,25,27)
• Isomeric SMILES: CC(C)(C1=CC=CC=C1)NC(=O)C2=CN(C3=CC=CC=C32)CCCCCF
• PubChem CID: 117650397
• Molecular Weight: 366.47

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxamides and derivatives
• Alternative Parents: N-alkylindoles Phenylpropanes Indoles Pyrrole carboxamides Substituted pyrroles Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxamide derivative - N-alkylindole - Phenylpropane - Indole - Pyrrole-3-carboxylic acid or derivatives - Pyrrole-3-carboxamide - Benzenoid - Substituted pyrrole - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Pyrrole - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
• 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: 366.500 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 366.211 Da
• Monoisotopic Mass: 366.211 Da
• Topological Polar Surface Area: 34.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 475.000
• 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