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132797-91-2 molecular structure
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1-ethyl-1H-indole-3-carboxylic acid

ChemBase ID: 31724
Molecular Formular: C11H11NO2
Molecular Mass: 189.21054
Monoisotopic Mass: 189.0789786
SMILES and InChIs

SMILES:
c1(cn(c2c1cccc2)CC)C(=O)O
Canonical SMILES:
CCn1cc(c2c1cccc2)C(=O)O
InChI:
InChI=1S/C11H11NO2/c1-2-12-7-9(11(13)14)8-5-3-4-6-10(8)12/h3-7H,2H2,1H3,(H,13,14)
InChIKey:
TWVUTEBEOYXQDC-UHFFFAOYSA-N

Cite this record

CBID:31724 http://www.chembase.cn/molecule-31724.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethyl-1H-indole-3-carboxylic acid
IUPAC Traditional name
1-ethylindole-3-carboxylic acid
Synonyms
1-Ethyl-1H-indole-3-carboxylic acid
CAS Number
132797-91-2
MDL Number
MFCD04035647
PubChem SID
160995031
PubChem CID
3697160

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3697160 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5164864  H Acceptors
H Donor LogD (pH = 5.5) 0.3342557 
LogD (pH = 7.4) -1.0603213  Log P 2.3100748 
Molar Refractivity 54.046 cm3 Polarizability 21.470724 Å3
Polar Surface Area 42.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
139 - 141°C expand Show data source
Hydrophobicity(logP)
3.039 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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