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1218790-26-1 molecular structure
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tert-butyl 7-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate

ChemBase ID: 290757
Molecular Formular: C20H28BNO5
Molecular Mass: 373.25102
Monoisotopic Mass: 373.2060534
SMILES and InChIs

SMILES:
O=C(n1cc(B2OC(C)(C)C(C)(C)O2)c2c1c(OC)ccc2)OC(C)(C)C
Canonical SMILES:
COc1cccc2c1n(cc2B1OC(C(O1)(C)C)(C)C)C(=O)OC(C)(C)C
InChI:
InChI=1S/C20H28BNO5/c1-18(2,3)25-17(23)22-12-14(13-10-9-11-15(24-8)16(13)22)21-26-19(4,5)20(6,7)27-21/h9-12H,1-8H3
InChIKey:
GXVNJKPEAWTIRL-UHFFFAOYSA-N

Cite this record

CBID:290757 http://www.chembase.cn/molecule-290757.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 7-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate
IUPAC Traditional name
tert-butyl 7-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
Synonyms
tert-Butyl 7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate
CAS Number
1218790-26-1
PubChem SID
180676288
PubChem CID
53217201

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Bide Pharmatech
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Data Source Data ID
PubChem 53217201 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.7337  LogD (pH = 7.4) 4.7337 
Log P 4.7337  Molar Refractivity 97.9623 cm3
Polarizability 41.68614 Å3 Polar Surface Area 58.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

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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