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324756-80-1 molecular structure
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tert-butyl 3-formyl-5-methoxy-1H-indole-1-carboxylate

ChemBase ID: 40187
Molecular Formular: C15H17NO4
Molecular Mass: 275.29978
Monoisotopic Mass: 275.11575803
SMILES and InChIs

SMILES:
n1(C(=O)OC(C)(C)C)cc(c2c1ccc(c2)OC)C=O
Canonical SMILES:
O=Cc1cn(c2c1cc(OC)cc2)C(=O)OC(C)(C)C
InChI:
InChI=1S/C15H17NO4/c1-15(2,3)20-14(18)16-8-10(9-17)12-7-11(19-4)5-6-13(12)16/h5-9H,1-4H3
InChIKey:
RVKRRKYBGKPJDF-UHFFFAOYSA-N

Cite this record

CBID:40187 http://www.chembase.cn/molecule-40187.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-formyl-5-methoxy-1H-indole-1-carboxylate
IUPAC Traditional name
tert-butyl 3-formyl-5-methoxyindole-1-carboxylate
Synonyms
tert-Butyl 3-formyl-5-methoxy-1H-indole-1-carboxylate
3-Formyl-5-methoxy-1H-indole, N-BOC protected
5-Methoxy-1H-indole-3-carboxaldehyde, N-BOC protected 98%
1-Boc-5-Methoxy-3-formylindole
CAS Number
324756-80-1
MDL Number
MFCD05864693
PubChem SID
162044950
PubChem CID
15470860

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6198988  LogD (pH = 7.4) 2.6198988 
Log P 2.6198988  Molar Refractivity 74.8912 cm3
Polarizability 29.900736 Å3 Polar Surface Area 57.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
138 - 140 °C expand Show data source
138-140°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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