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tert‐butyl 6‐cyano‐3‐(tetramethyl‐1,3,2‐dioxaborolan‐2‐yl)‐1H‐indole‐1‐carboxylate - 97%, high purity
Basic Description
Synonyms
1218790-23-8 | tert-Butyl 6-cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate | 1-BOC-6-cyanoindole-3-boronic acid, pinacol ester | tert-butyl 6-cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate | 1-BOC-6-CYANOI
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Indoles and derivatives
Subclass
Indolecarboxylic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Indolecarboxylic acids
Alternative Parents
Indoles Pyrrole carboxylic acids and derivatives Substituted pyrroles Benzenoids Boronic acid esters Dioxaborolanes Heteroaromatic compounds Azacyclic compounds Oxacyclic compounds Nitriles Organic metalloid salts Organometalloid compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Organooxygen compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Indolecarboxylic acid - Indole - Pyrrole-1-carboxylic acid or derivatives - Substituted pyrrole - Benzenoid - Boronic acid ester - 1,3,2-dioxaborolane - Pyrrole - Heteroaromatic compound - Boronic acid derivative - Organic metalloid salt - Nitrile - Carbonitrile - Azacycle - Oxacycle - Organic oxide - Cyanide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as indolecarboxylic acids. These are compounds containing a carboxylic acid group linked to an indole.
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
tert-butyl 6-cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
INCHI
InChI=1S/C20H25BN2O4/c1-18(2,3)25-17(24)23-12-15(14-9-8-13(11-22)10-16(14)23)21-26-19(4,5)20(6,7)27-21/h8-10,12H,1-7H3
InChIKey
YDIXOIZBVRXBQH-UHFFFAOYSA-N
Smiles
B1(OC(C(O1)(C)C)(C)C)C2=CN(C3=C2C=CC(=C3)C#N)C(=O)OC(C)(C)C
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
368.200 g/mol
XLogP3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
3
Exact Mass
368.191 Da
Monoisotopic Mass
368.191 Da
Topological Polar Surface Area
73.500 Ų
Heavy Atom Count
27
Formal Charge
0
Complexity
632.000
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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