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318292-61-4 molecular structure
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ethyl 3-hydroxy-5-methoxy-1H-indole-2-carboxylate

ChemBase ID: 290058
Molecular Formular: C12H13NO4
Molecular Mass: 235.23592
Monoisotopic Mass: 235.0844579
SMILES and InChIs

SMILES:
O=C(c1[nH]c2c(c1O)cc(cc2)OC)OCC
Canonical SMILES:
CCOC(=O)c1[nH]c2c(c1O)cc(cc2)OC
InChI:
InChI=1S/C12H13NO4/c1-3-17-12(15)10-11(14)8-6-7(16-2)4-5-9(8)13-10/h4-6,13-14H,3H2,1-2H3
InChIKey:
FQLSWIFMDRKOJV-UHFFFAOYSA-N

Cite this record

CBID:290058 http://www.chembase.cn/molecule-290058.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-hydroxy-5-methoxy-1H-indole-2-carboxylate
IUPAC Traditional name
ethyl 3-hydroxy-5-methoxy-1H-indole-2-carboxylate
Synonyms
Ethyl 3-hydroxy-5-methoxy-1H-indole-2-carboxylate
3-HYDROXY-5-METHOXY-1H-INDOLE-2-CARBOXYLIC ACID ETHYL ESTER
CAS Number
318292-61-4
PubChem SID
180675589
PubChem CID
54734620

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 54734620 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.790082  H Acceptors
H Donor LogD (pH = 5.5) 2.5410354 
LogD (pH = 7.4) 2.53933  Log P 2.5410573 
Molar Refractivity 62.24 cm3 Polarizability 24.930958 Å3
Polar Surface Area 71.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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