Indomethacin Impurity 10

CAT: 1596-AR-I03665-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-I03665-01Size:10 Units

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CAS Number

72155-33-0

Synonyms

1,3-dihydroxypropan-2-yl 2- (1- (4-chlorobenzoyl) -5-methoxy-2-methyl-1H-indol-3-yl) acetate

Molecular Formula

C22H22ClNO6

Molecular Weight

431.87

API Name

Indomethacin

Chemical Information

Indometacin Impurity 13

CAS Number	72155-33-0
PubChem CID	12592782
IUPAC Name	1,3-dihydroxypropan-2-yl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
Molecular Formula	C22H22ClNO6
Molecular Weight	431.9
XLogP	3.3
Topological Polar Surface Area	98
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Heavy Atom Count	30
Formal Charge	0
Complexity	592

SMILES

CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC(CO)CO

InChI

InChI=1S/C22H22ClNO6/c1-13-18(10-21(27)30-17(11-25)12-26)19-9-16(29-2)7-8-20(19)24(13)22(28)14-3-5-15(23)6-4-14/h3-9,17,25-26H,10-12H2,1-2H3

InChIKey

DHOGCIVQOCRRHQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 72155-33-0

CID: 12592782

Formula: C22H22ClNO6

MW: 431.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	431.9
XLogP3	3.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	431.1135651
Monoisotopic Mass	431.1135651
Topological Polar Surface Area	98 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	592
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-I01534-01	Indomethacin Impurity 8
AR-I01521-01	Indomethacin Impurity 2
AR-I01533-01	Indomethacin Impurity 7
AR-I03666-01	Indomethacin Impurity 11
AR-I03667-01	Indomethacin Impurity 12
AR-I03656-01	Indomethacin Impurity 21
AR-I03674-01	Indomethacin (Indometacin) EP Impurity H-d4 (Indomethacin Methyl Ester-d4)
AR-I03660-01	Indomethacin Impurity 28
AR-I03669-01	Indomethacin Impurity 16
AR-I03661-01	Indomethacin Impurity 29

Catalog	Name
CS-EO-02887	Indomethacin Nitroso Impurity 3
CS-EO-01329	N-Nitroso Indomethacin EP Impurity B
T0458-01	Indomethacin
112091	NO-Indomethacin