7-Methoxyindoline hydrochloride - ≥95% , CAS No.4770-43-8

CAS: 4770-43-8 Cat. No.: M693239 Formula: C₉H₁₂ClNO Molecular Weight: 185.65 PubChem CID: 53408496

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

Canonical Smiles

COC1=CC=CC2=C1NCC2.Cl

IUPAC Name

7-methoxy-2,3-dihydro-1H-indole;hydrochloride

InChIKey

NJPHRLXSISYODV-UHFFFAOYSA-N

INCHI

1S/C9H11NO.ClH/c1-11-8-4-2-3-7-5-6-10-9(7)8;/h2-4,10H,5-6H2,1H3;1H

Isomeric SMILES

COC1=CC=CC2=C1NCC2.Cl

PubChem CID

53408496

Molecular Weight

185.65

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolines
• Alternative Parents: Anisoles Secondary alkylarylamines Aralkylamines Alkyl aryl ethers Azacyclic compounds Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - Anisole - Phenol ether - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Aralkylamine - Benzenoid - Ether - Azacycle - Secondary amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Hydrochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
• 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: 185.650 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 185.061 Da
• Monoisotopic Mass: 185.061 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 138.000
• 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: 2

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