1-(4-Methoxyphenyl)-2,6,6-trimethyl-5,6,7-trihydroindol-4-one - ≥90% , CAS No.163083-10-1

CAS: 163083-10-1 Cat. No.: M935865 Molecular Weight: 283.38 PubChem CID: 3595351

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(N1C3=CC=C(C=C3)OC)CC(CC2=O)(C)C
• IUPAC Name: 1-(4-methoxyphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
• InChIKey: MOXQEAHYSLVEDS-UHFFFAOYSA-N
• INCHI: 1S/C18H21NO2/c1-12-9-15-16(10-18(2,3)11-17(15)20)19(12)13-5-7-14(21-4)8-6-13/h5-9H,10-11H2,1-4H3
• Isomeric SMILES: CC1=CC2=C(N1C3=CC=C(C=C3)OC)CC(CC2=O)(C)C
• PubChem CID: 3595351
• Molecular Weight: 283.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Methoxyanilines Indoles and derivatives Phenoxy compounds Methoxybenzenes Aryl alkyl ketones Anisoles Alkyl aryl ethers Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-phenylpyrrole - Indole or derivatives - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous amide - Ketone - Ether - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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: 283.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 283.157 Da
• Monoisotopic Mass: 283.157 Da
• Topological Polar Surface Area: 31.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 398.000
• 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