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Acemetacin EP Impurity E

CAT: 1596-AR-A05313-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A05313-02Size:25 Units
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CAS Number
75302-98-6
Synonyms
2- (tert-butoxy) -2-oxoethyl 2- (1- (4-chlorobenzoyl) -5-methoxy-2-methyl-1H-indol-3-yl) acetate
Molecular Formula
C25H26ClNO6
Molecular Weight
471.93
API Name
Acemetacin

Chemical Information

(tert-Butoxycarbonyl)methyl 2-(1-((4-chlorophenyl)carbonyl)-5-methoxy-2-methylindol-3-yl)acetate
CAS Number75302-98-6
PubChem CID13388202
IUPAC Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
Molecular FormulaC25H26ClNO6
Molecular Weight471.9
XLogP5.5
Topological Polar Surface Area83.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count33
Formal Charge0
Complexity714
SMILES
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCC(=O)OC(C)(C)C
InChI
InChI=1S/C25H26ClNO6/c1-15-19(13-22(28)32-14-23(29)33-25(2,3)4)20-12-18(31-5)10-11-21(20)27(15)24(30)16-6-8-17(26)9-7-16/h6-12H,13-14H2,1-5H3
InChIKey
FPYWWHOBBPHPFR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (tert-Butoxycarbonyl)methyl 2-(1-((4-chlorophenyl)carbonyl)-5-methoxy-2-methylindol-3-yl)acetate
CAS: 75302-98-6
CID: 13388202
Formula: C25H26ClNO6
MW: 471.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight471.9
XLogP35.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass471.1448652
Monoisotopic Mass471.1448652
Topological Polar Surface Area83.8 Ų
Heavy Atom Count33
Formal Charge0
Complexity714
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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