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Methyl 4-(1H-indol-2-yl)benzoate - ≥95%, high purity , CAS No.485321-10-6
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Indoles and derivatives
Subclass
Indoles
Intermediate Tree Nodes
Not available
Direct Parent
2-phenylindoles
Alternative Parents
Phenylpyrroles Benzoic acid esters Benzoyl derivatives Methyl esters Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
2-phenylindole - 2-phenylpyrrole - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Methyl ester - Pyrrole - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 2-phenylindoles. These are indoles substituted at the 2-position with a phenyl group.
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(non-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
methyl 4-(1H-indol-2-yl)benzoate
INCHI
InChI=1S/C16H13NO2/c1-19-16(18)12-8-6-11(7-9-12)15-10-13-4-2-3-5-14(13)17-15/h2-10,17H,1H3
InChIKey
LXPCCNBTEKIKLX-UHFFFAOYSA-N
Smiles
COC(=O)C1=CC=C(C=C1)C2=CC3=CC=CC=C3N2
Isomeric SMILES
COC(=O)C1=CC=C(C=C1)C2=CC3=CC=CC=C3N2
PubChem CID
11470727
Molecular Weight
251.28
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
251.280 g/mol
XLogP3
3.600
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
3
Exact Mass
251.095 Da
Monoisotopic Mass
251.095 Da
Topological Polar Surface Area
42.100 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
323.000
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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