Indomethacin heptyl ester

CAT: 0013-GTR19172898-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19172898-01Size:1 mg

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Description

Indomethacin heptyl ester is a dual COX-1/COX-2 inhibitor used in research to study inflammatory pathways. It serves as a tool compound in both in vitro enzymatic assays and in vivo models of inflammation and pain.

CAS Number

282728-47-6

Product Name Alternative

COX-1, COX-2, Indomethacin heptyl ester

Field of Research

Immunology & Inflammation, Neuroscience, Pharmacology & Drug Discovery

Purity

97.66% (May vary between batches)

Solubility

DMSO:45 mg/mL (98.69 mM)

Smiles

C (=O) (N1C=2C (C (CC (OCCCCCCC) =O) =C1C) =CC (OC) =CC2) C3=CC=C (Cl) C=C3

Molecular Formula

C26H30ClNO4

Molecular Weight

455.97

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Indomethacin heptyl ester

Indomethacin heptyl ester is a N-acylindole.

CAS Number	282728-47-6
PubChem CID	10389320
IUPAC Name	heptyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
Molecular Formula	C26H30ClNO4
Molecular Weight	456.0
XLogP	7.5
Topological Polar Surface Area	57.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	11
Heavy Atom Count	32
Formal Charge	0
Complexity	607

SMILES

CCCCCCCOC(=O)CC1=C(N(C2=C1C=C(C=C2)OC)C(=O)C3=CC=C(C=C3)Cl)C

InChI

InChI=1S/C26H30ClNO4/c1-4-5-6-7-8-15-32-25(29)17-22-18(2)28(24-14-13-21(31-3)16-23(22)24)26(30)19-9-11-20(27)12-10-19/h9-14,16H,4-8,15,17H2,1-3H3

InChIKey

PYBCHCVNKGZCOH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 282728-47-6

CID: 10389320

Formula: C26H30ClNO4

MW: 456.0

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	456.0
XLogP3	7.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	11
Exact Mass	455.1863361
Monoisotopic Mass	455.1863361
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	607
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

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Indomethacin heptyl ester

Chemical Information

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