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1'-Naphthoyl-2-methylindole - ≥98%, high purity , CAS No.80749-33-3
Basic Description
Specifications & Purity
≥98%
Taxonomic Classification
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 Indoles Aryl ketones Substituted pyrroles Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Naphthoylindole - Benzoylindole - 1-naphthalenecarboxylic acid or derivatives - Indolecarboxylic acid derivative - Naphthalene - Indole - Aryl ketone - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Vinylogous amide - Ketone - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic nitrogen compound - Organic oxygen 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.
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
(2-methyl-1H-indol-3-yl)-naphthalen-1-ylmethanone
INCHI
InChI=1S/C20H15NO/c1-13-19(17-10-4-5-12-18(17)21-13)20(22)16-11-6-8-14-7-2-3-9-15(14)16/h2-12,21H,1H3
InChIKey
OTDPQVHIHSTMFS-UHFFFAOYSA-N
Smiles
CC1=C(C2=CC=CC=C2N1)C(=O)C3=CC=CC4=CC=CC=C43
Isomeric SMILES
CC1=C(C2=CC=CC=C2N1)C(=O)C3=CC=CC4=CC=CC=C43
PubChem CID
11778684
Molecular Weight
285.35
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
285.300 g/mol
XLogP3
5.000
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
2
Exact Mass
285.115 Da
Monoisotopic Mass
285.115 Da
Topological Polar Surface Area
32.900 Ų
Heavy Atom Count
22
Formal Charge
0
Complexity
420.000
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
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