Indomethacin

Compound Structure

CAS Number: 53-86-1

Molecular Mass: 357.8 g/mol

Formula: C19H16ClNO4

Smiles: COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1

Synonymes:

Bioactivity: -

Solubility in Different Solvents

Solvent Temperature [K] Crystal form Solubility [mg/mL] Reference
1,4-Dioxane 293.15 - 107.3 [368]
1,4-Dioxane 298.15 - 124.7 [368]
1,4-Dioxane 303.15 - 147.5 [368]
1,4-Dioxane 308.15 - 179.3 [368]
1,4-Dioxane 313.15 - 205.7 [368]
1-Propanol 298.15 - 20.7 [228]
Acetone 293.0 - 90.7 [370]
Acetone 298.0 - 102.8 [370]
Acetone 298.15 - 115.8 [228]
Acetone 303.0 - 115.8 [370]
Acetone 308.0 - 133.7 [370]
Acetone 313.0 - 154.1 [370]
Acetone 318.0 - 177.7 [370]
Acetonitrile 298.15 - 16.22 [228]
Carbon tetrachloride 298.15 - 0.155 [228]
Chlorobenzene 298.15 - 8.07 [228]
Chloroform 298.15 - 39.17 [228]
Cyclohexane 298.15 - 0.06153 [228]
Ethanol 298.15 - 27.02 [228]
Ethyl acetate 298.15 - 40.77 [228]
Ethylene Glycol 298.15 - 3.258 [228]
Heptane 298.15 - 0.0015 [228]
Hexane 298.15 - 0.0013 [228]
Isopropanol 298.15 - 21.73 [228]
Methanol 298.15 - 20.07 [228]
Pentane 298.15 - 0.00102 [228]
Toluene 298.15 - 3.043 [228]
Water 293.15 - 0.0155 [368]
Water 293.15 - 9.0 × 10⁻⁴ [369]
Water 298.15 - 0.01846 [368]
Water 298.15 - 9.9 × 10⁻⁴ [369]
Water 303.15 - 0.0218 [368]
Water 303.15 - 0.00105 [369]
Water 308.15 - 0.02507 [368]
Water 308.15 - 0.0011 [369]
Water 313.15 - 0.02995 [368]
Water 313.15 - 0.0012 [369]
Water 318.15 - 0.0012 [369]

Molecule 3D descriptors

Descriptor Value
PMI1 1560.4926
PMI2 4649.7534
PMI3 5916.9930
NPR1 0.2637
NPR2 0.7858
RadiusOfGyration 4.1167
InertialShapeFactor 0.0005
Eccentricity 0.9646
Asphericity 0.4097
SpherocityIndex 0.1410
PBF 0.7122