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102359-00-2 molecular structure
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2-oxo-2,3-dihydro-1H-indole-5-carboxylic acid

ChemBase ID: 63142
Molecular Formular: C9H7NO3
Molecular Mass: 177.15678
Monoisotopic Mass: 177.04259309
SMILES and InChIs

SMILES:
c12c(ccc(c1)C(=O)O)NC(=O)C2
Canonical SMILES:
O=C1Nc2c(C1)cc(cc2)C(=O)O
InChI:
InChI=1S/C9H7NO3/c11-8-4-6-3-5(9(12)13)1-2-7(6)10-8/h1-3H,4H2,(H,10,11)(H,12,13)
InChIKey:
LLLKBUWXODIMEW-UHFFFAOYSA-N

Cite this record

CBID:63142 http://www.chembase.cn/molecule-63142.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-2,3-dihydro-1H-indole-5-carboxylic acid
IUPAC Traditional name
2-oxo-1,3-dihydroindole-5-carboxylic acid
Synonyms
2-Oxindole-5-carboxylic acid
5-Carboxyindolin-2-one
2,3-Dihydro-2-oxo-1H-indole-5-carboxylic acid
2-Oxindole-5-carboxylic acid 97%
2-oxo-2,3-dihydro-1H-indole-5-carboxylic acid
5-Carboxyoxindole
2-oxoindoline-5-carboxylic acid
CAS Number
102359-00-2
MDL Number
MFCD03411961
PubChem SID
162028881
PubChem CID
2773318

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1265235  H Acceptors
H Donor LogD (pH = 5.5) -0.6588218 
LogD (pH = 7.4) -2.3524535  Log P 0.7296331 
Molar Refractivity 46.8411 cm3 Polarizability 16.859426 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
310-316°C expand Show data source
Hydrophobicity(logP)
0.744 expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
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
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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