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914349-77-2 molecular structure
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2-[7-(benzyloxy)-1H-indol-1-yl]acetic acid

ChemBase ID: 66532
Molecular Formular: C17H15NO3
Molecular Mass: 281.3059
Monoisotopic Mass: 281.10519335
SMILES and InChIs

SMILES:
C(=O)(Cn1ccc2cccc(c12)OCc1ccccc1)O
Canonical SMILES:
OC(=O)Cn1ccc2c1c(ccc2)OCc1ccccc1
InChI:
InChI=1S/C17H15NO3/c19-16(20)11-18-10-9-14-7-4-8-15(17(14)18)21-12-13-5-2-1-3-6-13/h1-10H,11-12H2,(H,19,20)
InChIKey:
CEWSRYKKBMUZIZ-UHFFFAOYSA-N

Cite this record

CBID:66532 http://www.chembase.cn/molecule-66532.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[7-(benzyloxy)-1H-indol-1-yl]acetic acid
IUPAC Traditional name
[7-(benzyloxy)indol-1-yl]acetic acid
Synonyms
(7-Benzyloxyindol-1-yl)acetic acid
CAS Number
914349-77-2
MDL Number
MFCD07782039
PubChem SID
162032270
PubChem CID
45036906

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45036906 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.070614  H Acceptors
H Donor LogD (pH = 5.5) 1.8986531 
LogD (pH = 7.4) 0.22329053  Log P 3.3404691 
Molar Refractivity 79.2016 cm3 Polarizability 31.843672 Å3
Polar Surface Area 51.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
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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