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141452-01-9 molecular structure
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methyl 2,3-dihydro-1H-indole-5-carboxylate

ChemBase ID: 68118
Molecular Formular: C10H11NO2
Molecular Mass: 177.19984
Monoisotopic Mass: 177.0789786
SMILES and InChIs

SMILES:
N1CCc2cc(ccc12)C(=O)OC
Canonical SMILES:
COC(=O)c1ccc2c(c1)CCN2
InChI:
InChI=1S/C10H11NO2/c1-13-10(12)8-2-3-9-7(6-8)4-5-11-9/h2-3,6,11H,4-5H2,1H3
InChIKey:
VVAPQJBMJBCZMH-UHFFFAOYSA-N

Cite this record

CBID:68118 http://www.chembase.cn/molecule-68118.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2,3-dihydro-1H-indole-5-carboxylate
IUPAC Traditional name
methyl 2,3-dihydro-1H-indole-5-carboxylate
Synonyms
Methyl indoline-5-carboxylate
CAS Number
141452-01-9
MDL Number
MFCD07371630
PubChem SID
162033850
PubChem CID
21782110

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21782110 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4877003  LogD (pH = 7.4) 1.4893681 
Log P 1.4893894  Molar Refractivity 51.5867 cm3
Polarizability 18.764988 Å3 Polar Surface Area 38.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
74 - 76°C expand Show data source
Hydrophobicity(logP)
2.296 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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