1-Acetyl-N-[1-(2-phenylethyl)piperidin-4-yl]-indolin-5-amine , CAS No.394653-85-1

CAS: 394653-85-1 Cat. No.: A1040298 Molecular Weight: 363.51 EC Number: 813-994-3 PubChem CID: 2761123

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)N1CCC2=C1C=CC(=C2)NC3CCN(CC3)CCC4=CC=CC=C4
• IUPAC Name: 1-[5-[[1-(2-phenylethyl)piperidin-4-yl]amino]-2,3-dihydroindol-1-yl]ethanone
• InChIKey: JVFSVNCIJRXULX-UHFFFAOYSA-N
• INCHI: 1S/C23H29N3O/c1-18(27)26-16-10-20-17-22(7-8-23(20)26)24-21-11-14-25(15-12-21)13-9-19-5-3-2-4-6-19/h2-8,17,21,24H,9-16H2,1H3
• Isomeric SMILES: CC(=O)N1CCC2=C1C=CC(=C2)NC3CCN(CC3)CCC4=CC=CC=C4
• PubChem CID: 2761123
• Molecular Weight: 363.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles and derivatives
• Alternative Parents: Phenethylamines Secondary alkylarylamines Aralkylamines Aminopiperidines Tertiary carboxylic acid amides Acetamides Trialkylamines Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole or derivatives - Phenethylamine - 4-aminopiperidine - Secondary aliphatic/aromatic amine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Piperidine - Acetamide - Tertiary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxamide group - Azacycle - Secondary amine - Carboxylic acid derivative - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Amine - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
• 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

• Melt Point(°C): 156-158
• Molecular Weight: 363.500 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 363.231 Da
• Monoisotopic Mass: 363.231 Da
• Topological Polar Surface Area: 35.600 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 482.000
• 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