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914349-16-9 molecular structure
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tert-butyl 7-(benzyloxy)-3-(hydroxymethyl)-1H-indole-1-carboxylate

ChemBase ID: 66339
Molecular Formular: C21H23NO4
Molecular Mass: 353.41162
Monoisotopic Mass: 353.16270822
SMILES and InChIs

SMILES:
n1(cc(c2cccc(c12)OCc1ccccc1)CO)C(=O)OC(C)(C)C
Canonical SMILES:
OCc1cn(c2c1cccc2OCc1ccccc1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C21H23NO4/c1-21(2,3)26-20(24)22-12-16(13-23)17-10-7-11-18(19(17)22)25-14-15-8-5-4-6-9-15/h4-12,23H,13-14H2,1-3H3
InChIKey:
QMFWWQIBMLWJTH-UHFFFAOYSA-N

Cite this record

CBID:66339 http://www.chembase.cn/molecule-66339.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 7-(benzyloxy)-3-(hydroxymethyl)-1H-indole-1-carboxylate
IUPAC Traditional name
tert-butyl 7-(benzyloxy)-3-(hydroxymethyl)indole-1-carboxylate
Synonyms
1-Boc-7-benzyloxy-3-hydroxymethylindole
7-Benzyloxy-3-hydroxymethylindole-1-carboxylic acid tert-butyl ester
7-Benzyloxy-3-(hydroxymethyl)indole, N-BOC protected 98%
CAS Number
914349-16-9
MDL Number
MFCD05864726
PubChem SID
162032077
PubChem CID
40428543

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.997319  H Acceptors
H Donor LogD (pH = 5.5) 3.8645198 
LogD (pH = 7.4) 3.8645198  Log P 3.8645198 
Molar Refractivity 99.7357 cm3 Polarizability 40.060883 Å3
Polar Surface Area 60.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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