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

C22H17ClF3N3O3 — CID 118971373

IUPAC[1-[(2-chlorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol
SMILESCOc1ncc(-c2c(CO)n(Cc3ccccc3Cl)c3ccc(OC(F)(F)F)cc23)cn1
InChIInChI=1S/C22H17ClF3N3O3/c1-31-21-27-9-14(10-28-21)20-16-8-15(32-22(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
InChIKeySJHFOTRYHPOORO-UHFFFAOYSA-N
MW463.84 g/mol
LogP5.20
Rot. Bonds6

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

[1-[(2-chlorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol (PubChem CID 118971373) has the molecular formula C22H17ClF3N3O3 and a molecular weight of 463.84 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol
PubChem CID118971373
Molecular FormulaC22H17ClF3N3O3
Molecular Weight463.84 g/mol
Exact Mass463.09
IUPAC Name[1-[(2-chlorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol
SMILESCOc1ncc(-c2c(CO)n(Cc3ccccc3Cl)c3ccc(OC(F)(F)F)cc23)cn1
InChIInChI=1S/C22H17ClF3N3O3/c1-31-21-27-9-14(10-28-21)20-16-8-15(32-22(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
InChIKeySJHFOTRYHPOORO-UHFFFAOYSA-N
XLogP5.20
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.84
LogP ≤ 55.20
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-methoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol?
The IUPAC name of [1-[(2-chlorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol (CID 118971373) is [1-[(2-chlorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol.
What is the SMILES notation for [1-[(2-chlorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol?
The canonical SMILES for [1-[(2-chlorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol is COc1ncc(-c2c(CO)n(Cc3ccccc3Cl)c3ccc(OC(F)(F)F)cc23)cn1.
What is the InChIKey of [1-[(2-chlorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol?
The InChIKey is SJHFOTRYHPOORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O3/c1-31-21-27-9-14(10-28-21)20-16-8-15(32-22(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-methoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol?
[1-[(2-chlorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol has a molecular weight of 463.84 g/mol, XLogP of 5.20, 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-methoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol is sourced from PubChem (CID 118971373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).