(8-methyl-8H-thieno[2,3-b]indol-2-yl)(morpholino)methanone , CAS No.172869-39-5

CAS: 172869-39-5 Cat. No.: M1273330 Molecular Weight: 300.38 PubChem CID: 2766139

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C2=CC=CC=C2C3=C1SC(=C3)C(=O)N4CCOCC4
• IUPAC Name: (4-methylthieno[2,3-b]indol-2-yl)-morpholin-4-ylmethanone
• InChIKey: OAKAOPJHCGHCPY-UHFFFAOYSA-N
• INCHI: 1S/C16H16N2O2S/c1-17-13-5-3-2-4-11(13)12-10-14(21-16(12)17)15(19)18-6-8-20-9-7-18/h2-5,10H,6-9H2,1H3
• Isomeric SMILES: CN1C2=CC=CC=C2C3=C1SC(=C3)C(=O)N4CCOCC4
• PubChem CID: 2766139
• Molecular Weight: 300.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Indoles Morpholine carboxylic acids and derivatives Thiophene carboxamides Thienopyrroles 2,3,5-trisubstituted thiophenes 2-heteroaryl carboxamides Benzenoids N-methylpyrroles Heteroaromatic compounds Tertiary carboxylic acid amides Azoles Dialkyl ethers Azacyclic compounds Oxacyclic compounds Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Indole - Morpholine-4-carboxylic acid or derivatives - 2-heteroaryl carboxamide - Thienopyrrole - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - 2,3,5-trisubstituted thiophene - Morpholine - N-methylpyrrole - Oxazinane - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Thiophene - Azole - Pyrrole - Tertiary carboxylic acid amide - Carboxamide group - Oxacycle - Dialkyl ether - Ether - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
• 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: 300.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 300.093 Da
• Monoisotopic Mass: 300.093 Da
• Topological Polar Surface Area: 62.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 413.000
• 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