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Acemetacin EP Impurity F

CAT: 1596-AR-A05308-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A05308-01Size:10 Units
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CAS Number
76812-49-2
Synonyms
[[[[[1- (4-chlorobenzoyl) -5-methoxy-2-methyl-1H-indol-3-yl]acetyl]oxy]acetyl]oxy]acetic acid (as per EP) ; Carboxymethyl Acemetacin
Molecular Formula
C23H20ClNO8
Molecular Weight
473.86
API Name
Acemetacin

Chemical Information

Acemetacin EP Impurity F
CAS Number76812-49-2
PubChem CID12658375
IUPAC Name2-[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyacetyl]oxyacetic acid
Molecular FormulaC23H20ClNO8
Molecular Weight473.9
XLogP4.1
Topological Polar Surface Area121
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count33
Formal Charge0
Complexity738
SMILES
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCC(=O)OCC(=O)O
InChI
InChI=1S/C23H20ClNO8/c1-13-17(10-21(28)33-12-22(29)32-11-20(26)27)18-9-16(31-2)7-8-19(18)25(13)23(30)14-3-5-15(24)6-4-14/h3-9H,10-12H2,1-2H3,(H,26,27)
InChIKey
GTRKDHSTYCPSAB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Acemetacin EP Impurity F
CAS: 76812-49-2
CID: 12658375
Formula: C23H20ClNO8
MW: 473.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight473.9
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass473.0877443
Monoisotopic Mass473.0877443
Topological Polar Surface Area121 Ų
Heavy Atom Count33
Formal Charge0
Complexity738
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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