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885272-46-8 molecular structure
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tert-butyl 4-bromo-2,3-dihydro-1H-indole-1-carboxylate

ChemBase ID: 293339
Molecular Formular: C13H16BrNO2
Molecular Mass: 298.17564
Monoisotopic Mass: 297.03644076
SMILES and InChIs

SMILES:
O=C(N1CCc2c1cccc2Br)OC(C)(C)C
Canonical SMILES:
O=C(N1CCc2c1cccc2Br)OC(C)(C)C
InChI:
InChI=1S/C13H16BrNO2/c1-13(2,3)17-12(16)15-8-7-9-10(14)5-4-6-11(9)15/h4-6H,7-8H2,1-3H3
InChIKey:
DUZIJTYKDFFQDJ-UHFFFAOYSA-N

Cite this record

CBID:293339 http://www.chembase.cn/molecule-293339.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-bromo-2,3-dihydro-1H-indole-1-carboxylate
IUPAC Traditional name
tert-butyl 4-bromo-2,3-dihydroindole-1-carboxylate
Synonyms
tert-Butyl 4-bromoindoline-1-carboxylate
CAS Number
885272-46-8
MDL Number
MFCD08059277
PubChem SID
180678870
PubChem CID
51650745

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 51650745 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.556914  LogD (pH = 7.4) 3.556914 
Log P 3.556914  Molar Refractivity 70.3985 cm3
Polarizability 27.171072 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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