[1-[(2-chlorophenyl)methyl]-3-(2-methylsulfanylpyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol

C22H17ClF3N3O2S — CID 118971057

IUPAC[1-[(2-chlorophenyl)methyl]-3-(2-methylsulfanylpyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol
SMILESCSc1ncc(-c2c(CO)n(Cc3ccccc3Cl)c3ccc(OC(F)(F)F)cc23)cn1
InChIInChI=1S/C22H17ClF3N3O2S/c1-32-21-27-9-14(10-28-21)20-16-8-15(31-22(24,25)26)6-7-18(16)29(19(20)12-30)11-13-4-2-3-5-17(13)23/h2-10,30H,11-12H2,1H3
InChIKeyKGOSLUXYVSHBJY-UHFFFAOYSA-N
MW479.91 g/mol
LogP5.91
Rot. Bonds6

About [1-[(2-chlorophenyl)methyl]-3-(2-methylsulfanylpyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol

[1-[(2-chlorophenyl)methyl]-3-(2-methylsulfanylpyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol (PubChem CID 118971057) has the molecular formula C22H17ClF3N3O2S and a molecular weight of 479.91 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methyl]-3-(2-methylsulfanylpyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methyl]-3-(2-methylsulfanylpyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol
PubChem CID118971057
Molecular FormulaC22H17ClF3N3O2S
Molecular Weight479.91 g/mol
Exact Mass479.07
IUPAC Name[1-[(2-chlorophenyl)methyl]-3-(2-methylsulfanylpyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol
SMILESCSc1ncc(-c2c(CO)n(Cc3ccccc3Cl)c3ccc(OC(F)(F)F)cc23)cn1
InChIInChI=1S/C22H17ClF3N3O2S/c1-32-21-27-9-14(10-28-21)20-16-8-15(31-22(24,25)26)6-7-18(16)29(19(20)12-30)11-13-4-2-3-5-17(13)23/h2-10,30H,11-12H2,1H3
InChIKeyKGOSLUXYVSHBJY-UHFFFAOYSA-N
XLogP5.91
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.91
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methyl]-3-(2-methylsulfanylpyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol?
The IUPAC name of [1-[(2-chlorophenyl)methyl]-3-(2-methylsulfanylpyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol (CID 118971057) is [1-[(2-chlorophenyl)methyl]-3-(2-methylsulfanylpyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol.
What is the SMILES notation for [1-[(2-chlorophenyl)methyl]-3-(2-methylsulfanylpyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol?
The canonical SMILES for [1-[(2-chlorophenyl)methyl]-3-(2-methylsulfanylpyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol is CSc1ncc(-c2c(CO)n(Cc3ccccc3Cl)c3ccc(OC(F)(F)F)cc23)cn1.
What is the InChIKey of [1-[(2-chlorophenyl)methyl]-3-(2-methylsulfanylpyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol?
The InChIKey is KGOSLUXYVSHBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O2S/c1-32-21-27-9-14(10-28-21)20-16-8-15(31-22(24,25)26)6-7-18(16)29(19(20)12-30)11-13-4-2-3-5-17(13)23/h2-10,30H,11-12H2,1H3.
What are the key properties of [1-[(2-chlorophenyl)methyl]-3-(2-methylsulfanylpyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol?
[1-[(2-chlorophenyl)methyl]-3-(2-methylsulfanylpyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol has a molecular weight of 479.91 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenyl)methyl]-3-(2-methylsulfanylpyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol is sourced from PubChem (CID 118971057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).