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

C32H28F3N3O4 — CID 156695736

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

4-[4-[[4-cyclopropyl-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 156695736) has the molecular formula C32H28F3N3O4 and a molecular weight of 575.59 g/mol. Its IUPAC name is 4-[4-[[4-cyclopropyl-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[[4-cyclopropyl-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile
• PubChem CID: 156695736
• Molecular Formula: C32H28F3N3O4
• Molecular Weight: 575.59 g/mol
• Exact Mass: 575.20
• IUPAC Name: 4-[4-[[4-cyclopropyl-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(C5CC5)c43)c(O)c2)c(C(F)(F)F)c1
• InChI: InChI=1S/C32H28F3N3O4/c33-32(34,35)26-16-20(19-36)4-9-29(26)42-23-8-7-22(28(39)18-23)17-25-30-24(21-5-6-21)2-1-3-27(30)38(31(25)40)11-10-37-12-14-41-15-13-37/h1-4,7-9,16-18,21,39H,5-6,10-15H2
• InChIKey: AJKSPEJVVBBLRI-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 86.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.59
LogP ≤ 5	6.17
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-cyclopropyl-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[4-[[4-cyclopropyl-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile (CID 156695736) is 4-[4-[[4-cyclopropyl-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile.

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

The canonical SMILES for 4-[4-[[4-cyclopropyl-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(C5CC5)c43)c(O)c2)c(C(F)(F)F)c1.

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

The InChIKey is AJKSPEJVVBBLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N3O4/c33-32(34,35)26-16-20(19-36)4-9-29(26)42-23-8-7-22(28(39)18-23)17-25-30-24(21-5-6-21)2-1-3-27(30)38(31(25)40)11-10-37-12-14-41-15-13-37/h1-4,7-9,16-18,21,39H,5-6,10-15H2.

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

4-[4-[[4-cyclopropyl-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 575.59 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-cyclopropyl-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-3-hydroxyphenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 156695736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).