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5546-17-8 molecular structure
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1-[5-hydroxy-1-(4-methoxyphenyl)-2-methyl-1H-indol-3-yl]ethan-1-one

ChemBase ID: 179804
Molecular Formular: C18H17NO3
Molecular Mass: 295.33248
Monoisotopic Mass: 295.12084341
SMILES and InChIs

SMILES:
n1(c(c(c2c1ccc(c2)O)C(=O)C)C)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)n1c2ccc(cc2c(c1C)C(=O)C)O
InChI:
InChI=1S/C18H17NO3/c1-11-18(12(2)20)16-10-14(21)6-9-17(16)19(11)13-4-7-15(22-3)8-5-13/h4-10,21H,1-3H3
InChIKey:
ZBYOXWZXVBQBBZ-UHFFFAOYSA-N

Cite this record

CBID:179804 http://www.chembase.cn/molecule-179804.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[5-hydroxy-1-(4-methoxyphenyl)-2-methyl-1H-indol-3-yl]ethan-1-one
IUPAC Traditional name
1-[5-hydroxy-1-(4-methoxyphenyl)-2-methyl-1H-indol-3-yl]ethan-1-one
Synonyms
Amendol
CAS Number
5546-17-8
PubChem SID
164235714
PubChem CID
658914

DATA SOURCES

DATA SOURCES

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InterBioScreen
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Data Source Data ID
PubChem 658914 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.103696  H Acceptors
H Donor LogD (pH = 5.5) 2.442192 
LogD (pH = 7.4) 2.4338145  Log P 2.4423 
Molar Refractivity 96.1347 cm3 Polarizability 34.45878 Å3
Polar Surface Area 51.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Mechanism of Action
Serotonin release regulator expand Show data source
Application(s)
Antidepressant expand Show data source
Psychostimulant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Grinev, A.N. et al., Zh. Obshch. Khim., 1961, 31, 2298; CA, 56, 4710, (synth)
  • • Fr. Pat., 1967, M 5142; CA, 72, 66812, (synth, pharmacol)
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PATENTS

PATENTS

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INTERNET

INTERNET

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