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204919-54-0 molecular structure
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1,3-dimethyl-1H-indole-2-carboxylic acid

ChemBase ID: 34089
Molecular Formular: C11H11NO2
Molecular Mass: 189.21054
Monoisotopic Mass: 189.0789786
SMILES and InChIs

SMILES:
n1(c(c(c2c1cccc2)C)C(=O)O)C
Canonical SMILES:
OC(=O)c1c(C)c2c(n1C)cccc2
InChI:
InChI=1S/C11H11NO2/c1-7-8-5-3-4-6-9(8)12(2)10(7)11(13)14/h3-6H,1-2H3,(H,13,14)
InChIKey:
GUAVXCSZSKSTBL-UHFFFAOYSA-N

Cite this record

CBID:34089 http://www.chembase.cn/molecule-34089.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dimethyl-1H-indole-2-carboxylic acid
IUPAC Traditional name
1,3-dimethylindole-2-carboxylic acid
Synonyms
1,3-Dimethyl-1H-indole-2-carboxylic acid
CAS Number
204919-54-0
MDL Number
MFCD10686631
PubChem SID
160997396
PubChem CID
12496663

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12496663 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.236664  H Acceptors
H Donor LogD (pH = 5.5) 0.14390771 
LogD (pH = 7.4) -1.0520761  Log P 2.3866892 
Molar Refractivity 54.2161 cm3 Polarizability 21.392818 Å3
Polar Surface Area 42.23 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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