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154989-45-4 molecular structure
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7-ethyl-1H-indole-3-carbaldehyde

ChemBase ID: 13128
Molecular Formular: C11H11NO
Molecular Mass: 173.21114
Monoisotopic Mass: 173.08406398
SMILES and InChIs

SMILES:
[nH]1cc(c2cccc(c12)CC)C=O
Canonical SMILES:
CCc1cccc2c1[nH]cc2C=O
InChI:
InChI=1S/C11H11NO/c1-2-8-4-3-5-10-9(7-13)6-12-11(8)10/h3-7,12H,2H2,1H3
InChIKey:
DKTNMUOPASFCOT-UHFFFAOYSA-N

Cite this record

CBID:13128 http://www.chembase.cn/molecule-13128.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-ethyl-1H-indole-3-carbaldehyde
IUPAC Traditional name
7-ethyl-1H-indole-3-carbaldehyde
Synonyms
7-Ethyl-1H-indole-3-carbaldehyde
CAS Number
154989-45-4
MDL Number
MFCD03043379
PubChem SID
160976435
PubChem CID
821798

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 821798 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.792639  H Acceptors
H Donor LogD (pH = 5.5) 2.7425003 
LogD (pH = 7.4) 2.7425  Log P 2.7425003 
Molar Refractivity 53.3707 cm3 Polarizability 21.0866 Å3
Polar Surface Area 32.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
99 - 101°C expand Show data source
Hydrophobicity(logP)
2.977 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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