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Indomethacin-d4 Methyl Ester

CAT: 0572-TRC-I641027-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-I641027-10MGSize:10 mg
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CAS Number
1217064-61-3
Synonyms
1-(4-(Chlorobenzoyl-d4))-5-methoxy-2-methyl-1H-indole-3-acetic Acid Methyl Ester; Methyl N-(p-Chlorobenzoyl-d4)-2-methyl-5-methoxy-3-indolylacetate; L 588983-d4;
Hazard Statement
Fatal if swallowed; UN number: UN2811; Packing Group: I
Smiles
[2H]c1c([2H])c(C(=O)n2c(C)c(CC(=O)OC)c3cc(OC)ccc23)c([2H])c([2H])c1Cl
Molecular Formula
C20H14D4ClNO4
Molecular Weight
375.84
Shipping Conditions
Room Temperature

Chemical Information

Indomethacin-d4 Methyl Ester
CAS Number1217064-61-3
PubChem CID46781960
IUPAC Namemethyl 2-[1-(4-chloro-2,3,5,6-tetradeuteriobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
Molecular FormulaC20H18ClNO4
Molecular Weight375.8
XLogP4.6
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity520
SMILES
[2H]C1=C(C(=C(C(=C1C(=O)N2C(=C(C3=C2C=CC(=C3)OC)CC(=O)OC)C)[2H])[2H])Cl)[2H]
InChI
InChI=1S/C20H18ClNO4/c1-12-16(11-19(23)26-3)17-10-15(25-2)8-9-18(17)22(12)20(24)13-4-6-14(21)7-5-13/h4-10H,11H2,1-3H3/i4D,5D,6D,7D
InChIKey
OKHORWCUMZIORR-UGWFXTGHSA-N
Chemical Structure
2D Structure
2D structure of Indomethacin-d4 Methyl Ester
CAS: 1217064-61-3
CID: 46781960
Formula: C20H18ClNO4
MW: 375.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight375.8
XLogP34.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass375.1175427
Monoisotopic Mass375.1175427
Topological Polar Surface Area57.5 Ų
Heavy Atom Count26
Formal Charge0
Complexity520
Isotope Atom Count4
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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