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1218790-24-9 molecular structure
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tert-butyl 6-chloro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate

ChemBase ID: 290756
Molecular Formular: C19H25BClNO4
Molecular Mass: 377.6701
Monoisotopic Mass: 377.15651637
SMILES and InChIs

SMILES:
O=C(n1cc(B2OC(C)(C)C(C)(C)O2)c2c1cc(Cl)cc2)OC(C)(C)C
Canonical SMILES:
Clc1ccc2c(c1)n(cc2B1OC(C(O1)(C)C)(C)C)C(=O)OC(C)(C)C
InChI:
InChI=1S/C19H25BClNO4/c1-17(2,3)24-16(23)22-11-14(13-9-8-12(21)10-15(13)22)20-25-18(4,5)19(6,7)26-20/h8-11H,1-7H3
InChIKey:
JFNOJLRXOALBQW-UHFFFAOYSA-N

Cite this record

CBID:290756 http://www.chembase.cn/molecule-290756.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 6-chloro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate
IUPAC Traditional name
tert-butyl 6-chloro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
Synonyms
tert-Butyl 6-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate
CAS Number
1218790-24-9
PubChem SID
180676287
PubChem CID
53217199

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230090 Please log in.
Data Source Data ID
PubChem 53217199 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.5044  LogD (pH = 7.4) 5.5044 
Log P 5.5044  Molar Refractivity 96.3039 cm3
Polarizability 41.02875 Å3 Polar Surface Area 49.69 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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