Home > Compound List > Compound details
1024677-85-7 molecular structure
click picture or here to close

tert-butyl 5-bromo-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate

ChemBase ID: 290765
Molecular Formular: C19H25BBrNO4
Molecular Mass: 422.1211
Monoisotopic Mass: 421.10600069
SMILES and InChIs

SMILES:
O=C(n1cc(B2OC(C)(C)C(C)(C)O2)c2c1ccc(Br)c2)OC(C)(C)C
Canonical SMILES:
Brc1ccc2c(c1)c(cn2C(=O)OC(C)(C)C)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C19H25BBrNO4/c1-17(2,3)24-16(23)22-11-14(13-10-12(21)8-9-15(13)22)20-25-18(4,5)19(6,7)26-20/h8-11H,1-7H3
InChIKey:
ZMQSMCBTNUUULC-UHFFFAOYSA-N

Cite this record

CBID:290765 http://www.chembase.cn/molecule-290765.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 5-bromo-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate
IUPAC Traditional name
tert-butyl 5-bromo-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
Synonyms
tert-Butyl 5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate
CAS Number
1024677-85-7
PubChem SID
180676296
PubChem CID
53217221

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230099 Please log in.
Data Source Data ID
PubChem 53217221 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.7782  LogD (pH = 7.4) 5.7782 
Log P 5.7782  Molar Refractivity 99.1219 cm3
Polarizability 41.86697 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle