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57827-05-1 molecular structure
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1-(5-hydroxy-2-methyl-1H-indol-3-yl)ethan-1-one

ChemBase ID: 113378
Molecular Formular: C11H11NO2
Molecular Mass: 189.21054
Monoisotopic Mass: 189.0789786
SMILES and InChIs

SMILES:
c1(c([nH]c2c1cc(cc2)O)C)C(=O)C
Canonical SMILES:
Oc1ccc2c(c1)c(C(=O)C)c([nH]2)C
InChI:
InChI=1S/C11H11NO2/c1-6-11(7(2)13)9-5-8(14)3-4-10(9)12-6/h3-5,12,14H,1-2H3
InChIKey:
VUJJJKGOIKLXIZ-UHFFFAOYSA-N

Cite this record

CBID:113378 http://www.chembase.cn/molecule-113378.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-hydroxy-2-methyl-1H-indol-3-yl)ethan-1-one
IUPAC Traditional name
1-(5-hydroxy-2-methyl-1H-indol-3-yl)ethanone
Synonyms
1-(5-Hydroxy-2-methyl-1H-indol-3-yl)-ethanone
CAS Number
57827-05-1
MDL Number
MFCD02926892
PubChem SID
162099051
PubChem CID
763539

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F0913-0483 external link Add to cart Please log in.
Data Source Data ID
PubChem 763539 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.112115  H Acceptors
H Donor LogD (pH = 5.5) 1.525546 
LogD (pH = 7.4) 1.5173578  Log P 1.5256513 
Molar Refractivity 54.6779 cm3 Polarizability 21.645924 Å3
Polar Surface Area 53.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
2.112 expand Show data source
Purity
93% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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