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

C23H19ClF3N3O3 — CID 118971059

IUPAC[1-[(2-chlorophenyl)methyl]-3-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol
SMILESCCOc1ncc(-c2c(CO)n(Cc3ccccc3Cl)c3ccc(OC(F)(F)F)cc23)cn1
InChIInChI=1S/C23H19ClF3N3O3/c1-2-32-22-28-10-15(11-29-22)21-17-9-16(33-23(25,26)27)7-8-19(17)30(20(21)13-31)12-14-5-3-4-6-18(14)24/h3-11,31H,2,12-13H2,1H3
InChIKeyPHDYUYKFBPFZCL-UHFFFAOYSA-N
MW477.87 g/mol
LogP5.59
Rot. Bonds7

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

[1-[(2-chlorophenyl)methyl]-3-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol (PubChem CID 118971059) has the molecular formula C23H19ClF3N3O3 and a molecular weight of 477.87 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methyl]-3-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methyl]-3-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol
PubChem CID118971059
Molecular FormulaC23H19ClF3N3O3
Molecular Weight477.87 g/mol
Exact Mass477.11
IUPAC Name[1-[(2-chlorophenyl)methyl]-3-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol
SMILESCCOc1ncc(-c2c(CO)n(Cc3ccccc3Cl)c3ccc(OC(F)(F)F)cc23)cn1
InChIInChI=1S/C23H19ClF3N3O3/c1-2-32-22-28-10-15(11-29-22)21-17-9-16(33-23(25,26)27)7-8-19(17)30(20(21)13-31)12-14-5-3-4-6-18(14)24/h3-11,31H,2,12-13H2,1H3
InChIKeyPHDYUYKFBPFZCL-UHFFFAOYSA-N
XLogP5.59
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.87
LogP ≤ 55.59
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-ethoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol?
The IUPAC name of [1-[(2-chlorophenyl)methyl]-3-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol (CID 118971059) is [1-[(2-chlorophenyl)methyl]-3-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol.
What is the SMILES notation for [1-[(2-chlorophenyl)methyl]-3-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol?
The canonical SMILES for [1-[(2-chlorophenyl)methyl]-3-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol is CCOc1ncc(-c2c(CO)n(Cc3ccccc3Cl)c3ccc(OC(F)(F)F)cc23)cn1.
What is the InChIKey of [1-[(2-chlorophenyl)methyl]-3-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol?
The InChIKey is PHDYUYKFBPFZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O3/c1-2-32-22-28-10-15(11-29-22)21-17-9-16(33-23(25,26)27)7-8-19(17)30(20(21)13-31)12-14-5-3-4-6-18(14)24/h3-11,31H,2,12-13H2,1H3.
What are the key properties of [1-[(2-chlorophenyl)methyl]-3-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol?
[1-[(2-chlorophenyl)methyl]-3-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol has a molecular weight of 477.87 g/mol, XLogP of 5.59, 7 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-ethoxypyrimidin-5-yl)-5-(trifluoromethoxy)indol-2-yl]methanol is sourced from PubChem (CID 118971059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).