4-[4-[(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile

C24H16F4N2O3 — CID 175114155

IUPAC4-[4-[(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(Oc2ccc(C#N)cc2C(F)(F)F)ccc1CC1C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C24H16F4N2O3/c1-32-22-11-16(33-21-7-2-13(12-29)8-19(21)24(26,27)28)5-3-14(22)9-18-17-10-15(25)4-6-20(17)30-23(18)31/h2-8,10-11,18H,9H2,1H3,(H,30,31)
InChIKeyLBBQVIKQAWQCNZ-UHFFFAOYSA-N
MW456.40 g/mol
LogP5.80
Rot. Bonds5

About 4-[4-[(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile

4-[4-[(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 175114155) has the molecular formula C24H16F4N2O3 and a molecular weight of 456.40 g/mol. Its IUPAC name is 4-[4-[(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID175114155
Molecular FormulaC24H16F4N2O3
Molecular Weight456.40 g/mol
Exact Mass456.11
IUPAC Name4-[4-[(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCOc1cc(Oc2ccc(C#N)cc2C(F)(F)F)ccc1CC1C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C24H16F4N2O3/c1-32-22-11-16(33-21-7-2-13(12-29)8-19(21)24(26,27)28)5-3-14(22)9-18-17-10-15(25)4-6-20(17)30-23(18)31/h2-8,10-11,18H,9H2,1H3,(H,30,31)
InChIKeyLBBQVIKQAWQCNZ-UHFFFAOYSA-N
XLogP5.80
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.40
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[3-(2,4-dimethoxyphenyl)-5-fluoro-2-oxo-1H-indol-3-yl]methyl]phenyl]acetamide
CID 126475737
3-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one
CID 132454423
3-[(2-methoxyphenyl)methyl]-3-methyl-5-[3-(trifluoromethyl)phenyl]-1H-indol-2-one
CID 132455600
5-(2-methoxyphenyl)-3-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-1H-indol-2-one
CID 132456959
7'-(difluoromethoxy)-2',2'-dimethylspiro[1H-indole-3,4'-3H-chromene]-2-one
CID 56967589
3'-[(2,4-difluorophenyl)methyl]-7'-ethoxy-2',2'-dimethylspiro[1H-indole-3,4'-3H-chromene]-2-one
CID 56967902
7'-ethoxy-2',2'-dimethyl-3'-(2,2,2-trifluoroethyl)spiro[1H-indole-3,4'-3H-chromene]-2-one
CID 56967905
7'-(2-fluoroethoxy)-2',2'-dimethylspiro[1H-indole-3,4'-3H-chromene]-2-one
CID 56968016
3-[[2-oxo-3-phenyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]benzonitrile
CID 58485418
Methyl 6-cyano-7-(4-(3-(trifluoromethyl)phenylcarbamoyl)phenoxy)chroman-4-carboxylate
CID 67080778
(2'R)-6'-fluoro-2'-[(4-methoxyphenyl)methyl]-2-oxospiro[1H-indole-3,3'-2H-1-benzofuran]-5'-carbonitrile
CID 67357752
2',2',7',7'-tetramethyl-6'-[[4-(trifluoromethoxy)phenyl]methyl]spiro[1H-indole-3,5'-3,6-dihydrofuro[3,2-g]chromene]-2-one
CID 68278713

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (CID 175114155) is 4-[4-[(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is COc1cc(Oc2ccc(C#N)cc2C(F)(F)F)ccc1CC1C(=O)Nc2ccc(F)cc21.
What is the InChIKey of 4-[4-[(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is LBBQVIKQAWQCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F4N2O3/c1-32-22-11-16(33-21-7-2-13(12-29)8-19(21)24(26,27)28)5-3-14(22)9-18-17-10-15(25)4-6-20(17)30-23(18)31/h2-8,10-11,18H,9H2,1H3,(H,30,31).
What are the key properties of 4-[4-[(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
4-[4-[(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 456.40 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 175114155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).