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914349-33-0 molecular structure
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tert-butyl 3-bromo-4-chloro-1H-indole-1-carboxylate

ChemBase ID: 78107
Molecular Formular: C13H13BrClNO2
Molecular Mass: 330.60482
Monoisotopic Mass: 328.98181834
SMILES and InChIs

SMILES:
n1(c2cccc(c2c(c1)Br)Cl)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(n1cc(c2c1cccc2Cl)Br)OC(C)(C)C
InChI:
InChI=1S/C13H13BrClNO2/c1-13(2,3)18-12(17)16-7-8(14)11-9(15)5-4-6-10(11)16/h4-7H,1-3H3
InChIKey:
WBLBNWKEFLCKSG-UHFFFAOYSA-N

Cite this record

CBID:78107 http://www.chembase.cn/molecule-78107.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-bromo-4-chloro-1H-indole-1-carboxylate
IUPAC Traditional name
tert-butyl 3-bromo-4-chloroindole-1-carboxylate
Synonyms
3-Bromo-1-(tert-butoxycarbonyl)-4-chloro-1H-indole
tert-Butyl 3-bromo-4-chloro-1H-indole-1-carboxylate
3-Bromo-4-chloro-1H-indole, N-BOC protected 98%
CAS Number
914349-33-0
MDL Number
MFCD05864778
PubChem SID
162042929
PubChem CID
40428560

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR1729 external link Add to cart Please log in.
Data Source Data ID
PubChem 40428560 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.437865  LogD (pH = 7.4) 4.437865 
Log P 4.437865  Molar Refractivity 74.2716 cm3
Polarizability 30.147532 Å3 Polar Surface Area 31.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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