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5564-29-4 molecular structure
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ethyl 5-hydroxy-2-methyl-1-phenyl-1H-indole-3-carboxylate

ChemBase ID: 115673
Molecular Formular: C18H17NO3
Molecular Mass: 295.33248
Monoisotopic Mass: 295.12084341
SMILES and InChIs

SMILES:
c1(c(n(c2c1cc(cc2)O)c1ccccc1)C)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1c(C)n(c2c1cc(O)cc2)c1ccccc1
InChI:
InChI=1S/C18H17NO3/c1-3-22-18(21)17-12(2)19(13-7-5-4-6-8-13)16-10-9-14(20)11-15(16)17/h4-11,20H,3H2,1-2H3
InChIKey:
FXHQPYDEYABRMX-UHFFFAOYSA-N

Cite this record

CBID:115673 http://www.chembase.cn/molecule-115673.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-hydroxy-2-methyl-1-phenyl-1H-indole-3-carboxylate
IUPAC Traditional name
ethyl 5-hydroxy-2-methyl-1-phenylindole-3-carboxylate
ethyl 5-hydroxy-2-methyl-1-phenyl-1H-indole-3-carboxylate
Synonyms
ethyl 5-hydroxy-2-methyl-1-phenyl-1H-indole-3-carboxylate
Oksifemedol
Oxyphemedol
CAS Number
5564-29-4
MDL Number
MFCD00218945
PubChem SID
162100127
PubChem CID
626459

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 626459 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.486333  H Acceptors
H Donor LogD (pH = 5.5) 3.8765552 
LogD (pH = 7.4) 3.8730638  Log P 3.8766 
Molar Refractivity 96.0426 cm3 Polarizability 34.473648 Å3
Polar Surface Area 51.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Pharmacology Properties Product Information Bioassay(PubChem)
Partition Coefficient
4.585 expand Show data source
Mechanism of Action
Serotonin release regulator expand Show data source
Purity
95+% expand Show data source
Application(s)
Antihypertensive agent 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., Khim.-Farm. Zh., 9;CA, 1969, 72, 66732, (synth)
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PATENTS

PATENTS

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INTERNET

INTERNET

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