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MFCD09787506 molecular structure
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sodium 2-(1H-indol-2-yl)acetate

ChemBase ID: 90934
Molecular Formular: C10H8NNaO2
Molecular Mass: 197.16579
Monoisotopic Mass: 197.04527278
SMILES and InChIs

SMILES:
[nH]1c2c(cccc2)cc1CC(=O)[O-].[Na+]
Canonical SMILES:
[O-]C(=O)Cc1cc2c([nH]1)cccc2.[Na+]
InChI:
InChI=1S/C10H9NO2.Na/c12-10(13)6-8-5-7-3-1-2-4-9(7)11-8;/h1-5,11H,6H2,(H,12,13);/q;+1/p-1
InChIKey:
BEPSIKQQPOTABL-UHFFFAOYSA-M

Cite this record

CBID:90934 http://www.chembase.cn/molecule-90934.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 2-(1H-indol-2-yl)acetate
IUPAC Traditional name
sodium 2-(1H-indol-2-yl)acetate
Synonyms
1H-Indol-2-ylacetic acid sodium salt
Sodium 1H-indol-2-ylacetate
MDL Number
MFCD09787506
PubChem SID
162077638
PubChem CID
44119690

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR6306A external link Add to cart Please log in.
Data Source Data ID
PubChem 44119690 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.647245  H Acceptors
H Donor LogD (pH = 5.5) 0.7208732 
LogD (pH = 7.4) -1.056612  Log P 1.6297572 
Molar Refractivity 59.1667 cm3 Polarizability 19.615908 Å3
Polar Surface Area 55.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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