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350683-40-8 molecular structure
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ethyl 2,3-dihydro-1H-indole-6-carboxylate

ChemBase ID: 291970
Molecular Formular: C11H13NO2
Molecular Mass: 191.22642
Monoisotopic Mass: 191.09462866
SMILES and InChIs

SMILES:
O=C(c1cc2c(cc1)CCN2)OCC
Canonical SMILES:
CCOC(=O)c1ccc2c(c1)NCC2
InChI:
InChI=1S/C11H13NO2/c1-2-14-11(13)9-4-3-8-5-6-12-10(8)7-9/h3-4,7,12H,2,5-6H2,1H3
InChIKey:
WFXBELNNLRIRRD-UHFFFAOYSA-N

Cite this record

CBID:291970 http://www.chembase.cn/molecule-291970.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2,3-dihydro-1H-indole-6-carboxylate
IUPAC Traditional name
ethyl 2,3-dihydro-1H-indole-6-carboxylate
Synonyms
Ethyl indoline-6-carboxylate
CAS Number
350683-40-8
MDL Number
MFCD09954776
PubChem SID
180677501
PubChem CID
34175918

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 34175918 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8398654  LogD (pH = 7.4) 1.846117 
Log P 1.8461974  Molar Refractivity 56.3353 cm3
Polarizability 20.604397 Å3 Polar Surface Area 38.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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