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Indometacin EP Impurity J

CAT: 1299-RM-I140410-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-I140410-01Size:10 mg
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CAS Number
402849-25-6
Synonyms
4-chloro-N'- (2- (1- (4-chlorobenzoyl) -5-methoxy-2-methyl-1H-indol-3-yl) acetyl) -N- (4-methoxyphenyl) benzohydrazide
Molecular Formula
C33H27Cl2N3O5
Molecular Weight
616.49
Target Alternative Name
Indometacin
Product Name Synonym
4-chloro-N'- (2- (1- (4-chlorobenzoyl) -5-methoxy-2-methyl-1H-indol-3-yl) acetyl) -N- (4-methoxyphenyl) benzohydrazide

Chemical Information

Indomethacin Diamide
CAS Number402849-25-6
PubChem CID125291019
IUPAC Name4-chloro-N'-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]-N-(4-methoxyphenyl)benzohydrazide
Molecular FormulaC33H27Cl2N3O5
Molecular Weight616.5
XLogP7.5
Topological Polar Surface Area89.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count43
Formal Charge0
Complexity962
SMILES
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)NN(C4=CC=C(C=C4)OC)C(=O)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C33H27Cl2N3O5/c1-20-28(29-18-27(43-3)16-17-30(29)37(20)32(40)21-4-8-23(34)9-5-21)19-31(39)36-38(25-12-14-26(42-2)15-13-25)33(41)22-6-10-24(35)11-7-22/h4-18H,19H2,1-3H3,(H,36,39)
InChIKey
ASSHTINDTQQHHS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Indomethacin Diamide
CAS: 402849-25-6
CID: 125291019
Formula: C33H27Cl2N3O5
MW: 616.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight616.5
XLogP37.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass615.1327764
Monoisotopic Mass615.1327764
Topological Polar Surface Area89.9 Ų
Heavy Atom Count43
Formal Charge0
Complexity962
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