4-[4-[[4-bromo-1-(2-ethylmorpholin-4-yl)-2-oxo-3H-indol-3-yl]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile

C29H25BrF3N3O4 — CID 175111517

IUPAC4-[4-[[4-bromo-1-(2-ethylmorpholin-4-yl)-2-oxo-3H-indol-3-yl]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCCC1CN(N2C(=O)C(Cc3ccc(Oc4ccc(C#N)cc4C(F)(F)F)cc3O)c3c(Br)cccc32)CCO1
InChIInChI=1S/C29H25BrF3N3O4/c1-2-19-16-35(10-11-39-19)36-24-5-3-4-23(30)27(24)21(28(36)38)13-18-7-8-20(14-25(18)37)40-26-9-6-17(15-34)12-22(26)29(31,32)33/h3-9,12,14,19,21,37H,2,10-11,13,16H2,1H3
InChIKeyYEIBIJIEYZGJSV-UHFFFAOYSA-N
MW616.43 g/mol
LogP6.54
Rot. Bonds6

About 4-[4-[[4-bromo-1-(2-ethylmorpholin-4-yl)-2-oxo-3H-indol-3-yl]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile

4-[4-[[4-bromo-1-(2-ethylmorpholin-4-yl)-2-oxo-3H-indol-3-yl]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 175111517) has the molecular formula C29H25BrF3N3O4 and a molecular weight of 616.43 g/mol. Its IUPAC name is 4-[4-[[4-bromo-1-(2-ethylmorpholin-4-yl)-2-oxo-3H-indol-3-yl]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[[4-bromo-1-(2-ethylmorpholin-4-yl)-2-oxo-3H-indol-3-yl]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID175111517
Molecular FormulaC29H25BrF3N3O4
Molecular Weight616.43 g/mol
Exact Mass615.10
IUPAC Name4-[4-[[4-bromo-1-(2-ethylmorpholin-4-yl)-2-oxo-3H-indol-3-yl]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCCC1CN(N2C(=O)C(Cc3ccc(Oc4ccc(C#N)cc4C(F)(F)F)cc3O)c3c(Br)cccc32)CCO1
InChIInChI=1S/C29H25BrF3N3O4/c1-2-19-16-35(10-11-39-19)36-24-5-3-4-23(30)27(24)21(28(36)38)13-18-7-8-20(14-25(18)37)40-26-9-6-17(15-34)12-22(26)29(31,32)33/h3-9,12,14,19,21,37H,2,10-11,13,16H2,1H3
InChIKeyYEIBIJIEYZGJSV-UHFFFAOYSA-N
XLogP6.54
TPSA86.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.43
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[[4-Bromo-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 156695710
4-[4-[[4-Bromo-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
CID 156695719

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-bromo-1-(2-ethylmorpholin-4-yl)-2-oxo-3H-indol-3-yl]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[[4-bromo-1-(2-ethylmorpholin-4-yl)-2-oxo-3H-indol-3-yl]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile (CID 175111517) is 4-[4-[[4-bromo-1-(2-ethylmorpholin-4-yl)-2-oxo-3H-indol-3-yl]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[[4-bromo-1-(2-ethylmorpholin-4-yl)-2-oxo-3H-indol-3-yl]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[[4-bromo-1-(2-ethylmorpholin-4-yl)-2-oxo-3H-indol-3-yl]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile is CCC1CN(N2C(=O)C(Cc3ccc(Oc4ccc(C#N)cc4C(F)(F)F)cc3O)c3c(Br)cccc32)CCO1.
What is the InChIKey of 4-[4-[[4-bromo-1-(2-ethylmorpholin-4-yl)-2-oxo-3H-indol-3-yl]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is YEIBIJIEYZGJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrF3N3O4/c1-2-19-16-35(10-11-39-19)36-24-5-3-4-23(30)27(24)21(28(36)38)13-18-7-8-20(14-25(18)37)40-26-9-6-17(15-34)12-22(26)29(31,32)33/h3-9,12,14,19,21,37H,2,10-11,13,16H2,1H3.
What are the key properties of 4-[4-[[4-bromo-1-(2-ethylmorpholin-4-yl)-2-oxo-3H-indol-3-yl]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile?
4-[4-[[4-bromo-1-(2-ethylmorpholin-4-yl)-2-oxo-3H-indol-3-yl]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 616.43 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-bromo-1-(2-ethylmorpholin-4-yl)-2-oxo-3H-indol-3-yl]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 175111517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).