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92287-88-2 molecular structure
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3-ethyl-1H-indole-2-carboxylic acid

ChemBase ID: 144123
Molecular Formular: C11H11NO2
Molecular Mass: 189.21054
Monoisotopic Mass: 189.0789786
SMILES and InChIs

SMILES:
CCc1c2ccccc2[nH]c1C(=O)O
Canonical SMILES:
CCc1c([nH]c2c1cccc2)C(=O)O
InChI:
InChI=1S/C11H11NO2/c1-2-7-8-5-3-4-6-9(8)12-10(7)11(13)14/h3-6,12H,2H2,1H3,(H,13,14)
InChIKey:
XOALTXJYIZPUCD-UHFFFAOYSA-N

Cite this record

CBID:144123 http://www.chembase.cn/molecule-144123.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethyl-1H-indole-2-carboxylic acid
IUPAC Traditional name
3-ethyl-1H-indole-2-carboxylic acid
Synonyms
3-Ethyl-1H-indole-2-carboxylic acid
3-ethyl-1H-indole-2-carboxylic acid
CAS Number
92287-88-2
MDL Number
MFCD09864223
PubChem SID
162238340
PubChem CID
19787139

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 19787139 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.443443  H Acceptors
H Donor LogD (pH = 5.5) 0.5616058 
LogD (pH = 7.4) -0.7839362  Log P 2.6075819 
Molar Refractivity 53.9204 cm3 Polarizability 21.474606 Å3
Polar Surface Area 53.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Empirical Formula (Hill Notation)
C11H11NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00410 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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