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Indomethacin Impurity 19

CAT: 1596-AR-I03671-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-I03671-01Size:10 Units
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CAS Number
193603-94-0
Synonyms
(1R,2S,5R) -2-isopropyl-5-methylcyclohexyl 2- (1- (4-chlorobenzoyl) -5-methoxy-2-methyl-1H-indol-3-yl) acetate
Molecular Formula
C29H34ClNO4
Molecular Weight
496.04
API Name
Indomethacin

Chemical Information

Indomethacin 1-Menthol ester
CAS Number193603-94-0
PubChem CID10028761
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
Molecular FormulaC29H34ClNO4
Molecular Weight496.0
XLogP8.1
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count35
Formal Charge0
Complexity736
SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)CC2=C(N(C3=C2C=C(C=C3)OC)C(=O)C4=CC=C(C=C4)Cl)C)C(C)C
InChI
InChI=1S/C29H34ClNO4/c1-17(2)23-12-6-18(3)14-27(23)35-28(32)16-24-19(4)31(26-13-11-22(34-5)15-25(24)26)29(33)20-7-9-21(30)10-8-20/h7-11,13,15,17-18,23,27H,6,12,14,16H2,1-5H3/t18-,23+,27-/m1/s1
InChIKey
RSBMDLAATWEXQU-NAWOXDROSA-N
Chemical Structure
2D Structure
2D structure of Indomethacin 1-Menthol ester
CAS: 193603-94-0
CID: 10028761
Formula: C29H34ClNO4
MW: 496.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight496.0
XLogP38.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass495.2176363
Monoisotopic Mass495.2176363
Topological Polar Surface Area57.5 Ų
Heavy Atom Count35
Formal Charge0
Complexity736
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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