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58494-59-0 molecular structure
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1-ethyl-1H-indole-3-carbaldehyde

ChemBase ID: 16567
Molecular Formular: C11H11NO
Molecular Mass: 173.21114
Monoisotopic Mass: 173.08406398
SMILES and InChIs

SMILES:
c1(cn(c2c1cccc2)CC)C=O
Canonical SMILES:
O=Cc1cn(c2c1cccc2)CC
InChI:
InChI=1S/C11H11NO/c1-2-12-7-9(8-13)10-5-3-4-6-11(10)12/h3-8H,2H2,1H3
InChIKey:
RUJYZLQXRALDKN-UHFFFAOYSA-N

Cite this record

CBID:16567 http://www.chembase.cn/molecule-16567.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethyl-1H-indole-3-carbaldehyde
IUPAC Traditional name
1-ethylindole-3-carbaldehyde
Synonyms
1-Ethyl-1H-indole-3-carbaldehyde
CAS Number
58494-59-0
MDL Number
MFCD00047263
PubChem SID
160979874
PubChem CID
599090

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3649943  LogD (pH = 7.4) 2.3649943 
Log P 2.3649943  Molar Refractivity 53.3738 cm3
Polarizability 21.08336 Å3 Polar Surface Area 22.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
104 - 106°C expand Show data source
Partition Coefficient
2.93 expand Show data source
Hydrophobicity(logP)
2.728 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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