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452105-33-8 molecular structure
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5-{[(3Z)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

ChemBase ID: 169164
Molecular Formular: C16H13FN2O3
Molecular Mass: 300.2844232
Monoisotopic Mass: 300.09102051
SMILES and InChIs

SMILES:
c1(ccc2c(c1)/C(=C/c1c(c(c([nH]1)C)C(=O)O)C)/C(=O)N2)F
Canonical SMILES:
Fc1ccc2c(c1)/C(=C/c1[nH]c(c(c1C)C(=O)O)C)/C(=O)N2
InChI:
InChI=1S/C16H13FN2O3/c1-7-13(18-8(2)14(7)16(21)22)6-11-10-5-9(17)3-4-12(10)19-15(11)20/h3-6,18H,1-2H3,(H,19,20)(H,21,22)/b11-6-
InChIKey:
RBHBOUYXUXWCNJ-WDZFZDKYSA-N

Cite this record

CBID:169164 http://www.chembase.cn/molecule-169164.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-{[(3Z)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
IUPAC Traditional name
5-{[(3Z)-5-fluoro-2-oxo-1H-indol-3-ylidene]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
Synonyms
5-[(5-Fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic Acid
5-(5-Fluoro-2-oxo-1,2-dihydro-indol-3-ylidenemethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic Acid
CAS Number
452105-33-8
PubChem SID
162263296
PubChem CID
10979489

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F595150 external link Add to cart
PubChem 10979489 external link
Data Source Data ID Price
TRC
F595150 external link Add to cart Please log in.
Data Source Data ID
PubChem 10979489 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.168763  H Acceptors
H Donor LogD (pH = 5.5) 0.47179967 
LogD (pH = 7.4) -0.6724304  Log P 2.778383 
Molar Refractivity 82.0311 cm3 Polarizability 29.1041 Å3
Polar Surface Area 82.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - F595150 external link
Sunitinib intermediate.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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