4-[4-[[4-bromo-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile

C29H23BrF3N3O4 — CID 156695710

About 4-[4-[[4-bromo-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile

4-[4-[[4-bromo-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 156695710) has the molecular formula C29H23BrF3N3O4 and a molecular weight of 614.42 g/mol. Its IUPAC name is 4-[4-[[4-bromo-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[[4-bromo-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile
• PubChem CID: 156695710
• Molecular Formula: C29H23BrF3N3O4
• Molecular Weight: 614.42 g/mol
• Exact Mass: 613.08
• IUPAC Name: 4-[4-[[4-bromo-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile
• SMILES: N#Cc1ccc(Oc2ccc(C=C3C(=O)N(CCN4CCOCC4)c4cccc(Br)c43)c(O)c2)c(C(F)(F)F)c1
• InChI: InChI=1S/C29H23BrF3N3O4/c30-23-2-1-3-24-27(23)21(28(38)36(24)9-8-35-10-12-39-13-11-35)15-19-5-6-20(16-25(19)37)40-26-7-4-18(17-34)14-22(26)29(31,32)33/h1-7,14-16,37H,8-13H2
• InChIKey: XTJNFYHJFKGCNW-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 86.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.42
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-bromo-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[4-[[4-bromo-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile (CID 156695710) is 4-[4-[[4-bromo-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[4-[[4-bromo-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[4-[[4-bromo-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(Oc2ccc(C=C3C(=O)N(CCN4CCOCC4)c4cccc(Br)c43)c(O)c2)c(C(F)(F)F)c1.

What is the InChIKey of 4-[4-[[4-bromo-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile?

The InChIKey is XTJNFYHJFKGCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrF3N3O4/c30-23-2-1-3-24-27(23)21(28(38)36(24)9-8-35-10-12-39-13-11-35)15-19-5-6-20(16-25(19)37)40-26-7-4-18(17-34)14-22(26)29(31,32)33/h1-7,14-16,37H,8-13H2.

What are the key properties of 4-[4-[[4-bromo-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile?

4-[4-[[4-bromo-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 614.42 g/mol, XLogP of 6.06, 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-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 156695710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).