Chm-081 , CAS No.1373876-34-6

CAS: 1373876-34-6 Cat. No.: C936614 Molecular Weight: 397.5 PubChem CID: 118796420

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C2=CC=CC=C21)C(=O)C3=CN(C4=CC=CC=C43)CC5CCCCC5
• IUPAC Name: [1-(cyclohexylmethyl)indol-3-yl]-(4-methoxynaphthalen-1-yl)methanone
• InChIKey: LMENRXZOUBANKQ-UHFFFAOYSA-N
• INCHI: 1S/C27H27NO2/c1-30-26-16-15-23(20-11-5-6-13-22(20)26)27(29)24-18-28(17-19-9-3-2-4-10-19)25-14-8-7-12-21(24)25/h5-8,11-16,18-19H,2-4,9-10,17H2,1H3
• Isomeric SMILES: COC1=CC=C(C2=CC=CC=C21)C(=O)C3=CN(C4=CC=CC=C43)CC5CCCCC5
• Alternate CAS: 1373876-34-6
• PubChem CID: 118796420
• Molecular Weight: 397.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Naphthoylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthoylindoles
• Alternative Parents: Benzoylindoles Naphthalenecarboxylic acids and derivatives Indolecarboxylic acids and derivatives N-alkylindoles Indoles Aryl ketones Anisoles Alkyl aryl ethers Substituted pyrroles Heteroaromatic compounds Vinylogous amides Azacyclic compounds Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthoylindole - Benzoylindole - 1-naphthalenecarboxylic acid or derivatives - Indolecarboxylic acid derivative - N-alkylindole - Naphthalene - Indole - Anisole - Aryl ketone - Alkyl aryl ether - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Vinylogous amide - Pyrrole - Ketone - Azacycle - Ether - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthoylindoles. These are polycyclic compounds containing an indole moiety that is N-linked to the carboxamide group attached to naphthalene.
• 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: 397.500 g/mol
• XLogP3: 6.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 397.204 Da
• Monoisotopic Mass: 397.204 Da
• Topological Polar Surface Area: 31.200 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 585.000
• 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