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446830-65-5 molecular structure
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3-ethyl-5-methyl-1H-indole-2-carboxylic acid

ChemBase ID: 16694
Molecular Formular: C12H13NO2
Molecular Mass: 203.23712
Monoisotopic Mass: 203.09462866
SMILES and InChIs

SMILES:
c12c([nH]c(c1CC)C(=O)O)ccc(c2)C
Canonical SMILES:
CCc1c([nH]c2c1cc(C)cc2)C(=O)O
InChI:
InChI=1S/C12H13NO2/c1-3-8-9-6-7(2)4-5-10(9)13-11(8)12(14)15/h4-6,13H,3H2,1-2H3,(H,14,15)
InChIKey:
PQEZZABTFGEOOL-UHFFFAOYSA-N

Cite this record

CBID:16694 http://www.chembase.cn/molecule-16694.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethyl-5-methyl-1H-indole-2-carboxylic acid
IUPAC Traditional name
3-ethyl-5-methyl-1H-indole-2-carboxylic acid
Synonyms
3-Ethyl-5-methyl-1H-indole-2-carboxylic acid
CAS Number
446830-65-5
MDL Number
MFCD03011724
PubChem SID
160980001
PubChem CID
3151746

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
018686 external link Add to cart Please log in.
Data Source Data ID
PubChem 3151746 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4442747  H Acceptors
H Donor LogD (pH = 5.5) 1.0758245 
LogD (pH = 7.4) -0.27028844  Log P 3.1210034 
Molar Refractivity 58.9616 cm3 Polarizability 23.239204 Å3
Polar Surface Area 53.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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