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1-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole - >97%, high purity , CAS No.837392-62-8
Basic Description
Synonyms
837392-62-8 | 1-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole | 1-Methylindole-5-boronic acid pinacol ester | 1-Methylindole-5-boronic acid, pinacol ester | 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole | MFCD05663865 | 1-Methyl-5-
Specifications & Purity
≥97%
Taxonomic Classification
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 N-methylpyrroles Benzenoids Heteroaromatic compounds Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organoboron compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
N-alkylindole - Indole - N-methylpyrrole - Substituted pyrrole - Benzenoid - Heteroaromatic compound - 1,3,2-dioxaborolane - Boronic acid ester - Pyrrole - Boronic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organoboron compound - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxygen compound - 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.
Names and Identifiers
IUPAC Name
1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
INCHI
InChI=1S/C15H20BNO2/c1-14(2)15(3,4)19-16(18-14)12-6-7-13-11(10-12)8-9-17(13)5/h6-10H,1-5H3
InChIKey
JQLYKUPEQYNDFF-UHFFFAOYSA-N
Smiles
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)N(C=C3)C
Isomeric SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)N(C=C3)C
Molecular Weight
257.14
Reaxy-Rn
10438422
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10438422&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
257.140 g/mol
XLogP3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
1
Exact Mass
257.159 Da
Monoisotopic Mass
257.159 Da
Topological Polar Surface Area
23.400 Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
342.000
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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