5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-1-methylindole

C26H18Cl2F3N3O — CID 57458725

IUPAC5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-1-methylindole
SMILESCn1ccc2cc(-c3ccc(OCc4cc(C(F)(F)F)nn4-c4c(Cl)cccc4Cl)cc3)ccc21
InChIInChI=1S/C26H18Cl2F3N3O/c1-33-12-11-18-13-17(7-10-23(18)33)16-5-8-20(9-6-16)35-15-19-14-24(26(29,30)31)32-34(19)25-21(27)3-2-4-22(25)28/h2-14H,15H2,1H3
InChIKeyGFGAFLCRZBEZQZ-UHFFFAOYSA-N
MW516.35 g/mol
LogP7.94
Rot. Bonds5

About 5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-1-methylindole

5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-1-methylindole (PubChem CID 57458725) has the molecular formula C26H18Cl2F3N3O and a molecular weight of 516.35 g/mol. Its IUPAC name is 5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-1-methylindole.

Molecular Properties

Compound Name5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-1-methylindole
PubChem CID57458725
Molecular FormulaC26H18Cl2F3N3O
Molecular Weight516.35 g/mol
Exact Mass515.08
IUPAC Name5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-1-methylindole
SMILESCn1ccc2cc(-c3ccc(OCc4cc(C(F)(F)F)nn4-c4c(Cl)cccc4Cl)cc3)ccc21
InChIInChI=1S/C26H18Cl2F3N3O/c1-33-12-11-18-13-17(7-10-23(18)33)16-5-8-20(9-6-16)35-15-19-14-24(26(29,30)31)32-34(19)25-21(27)3-2-4-22(25)28/h2-14H,15H2,1H3
InChIKeyGFGAFLCRZBEZQZ-UHFFFAOYSA-N
XLogP7.94
TPSA31.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.35
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-1-methylindole?
The IUPAC name of 5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-1-methylindole (CID 57458725) is 5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-1-methylindole.
What is the SMILES notation for 5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-1-methylindole?
The canonical SMILES for 5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-1-methylindole is Cn1ccc2cc(-c3ccc(OCc4cc(C(F)(F)F)nn4-c4c(Cl)cccc4Cl)cc3)ccc21.
What is the InChIKey of 5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-1-methylindole?
The InChIKey is GFGAFLCRZBEZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2F3N3O/c1-33-12-11-18-13-17(7-10-23(18)33)16-5-8-20(9-6-16)35-15-19-14-24(26(29,30)31)32-34(19)25-21(27)3-2-4-22(25)28/h2-14H,15H2,1H3.
What are the key properties of 5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-1-methylindole?
5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-1-methylindole has a molecular weight of 516.35 g/mol, XLogP of 7.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-1-methylindole is sourced from PubChem (CID 57458725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).