(3E)-3-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one

C26H24F3N3O2 — CID 21374196

About (3E)-3-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one

(3E)-3-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one (PubChem CID 21374196) has the molecular formula C26H24F3N3O2 and a molecular weight of 467.49 g/mol. Its IUPAC name is (3E)-3-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

• Compound Name: (3E)-3-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
• PubChem CID: 21374196
• Molecular Formula: C26H24F3N3O2
• Molecular Weight: 467.49 g/mol
• Exact Mass: 467.18
• IUPAC Name: (3E)-3-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
• SMILES: CC1CCN(C(=O)Cn2cc(/C=C3/C(=O)Nc4cc(C(F)(F)F)ccc43)c3ccccc32)CC1
• InChI: InChI=1S/C26H24F3N3O2/c1-16-8-10-31(11-9-16)24(33)15-32-14-17(19-4-2-3-5-23(19)32)12-21-20-7-6-18(26(27,28)29)13-22(20)30-25(21)34/h2-7,12-14,16H,8-11,15H2,1H3,(H,30,34)/b21-12+
• InChIKey: DBVLLAKNYKDQDQ-CIAFOILYSA-N
• XLogP: 5.41
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.49
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?

The IUPAC name of (3E)-3-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one (CID 21374196) is (3E)-3-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one.

What is the SMILES notation for (3E)-3-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?

The canonical SMILES for (3E)-3-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one is CC1CCN(C(=O)Cn2cc(/C=C3/C(=O)Nc4cc(C(F)(F)F)ccc43)c3ccccc32)CC1.

What is the InChIKey of (3E)-3-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?

The InChIKey is DBVLLAKNYKDQDQ-CIAFOILYSA-N. The full InChI is InChI=1S/C26H24F3N3O2/c1-16-8-10-31(11-9-16)24(33)15-32-14-17(19-4-2-3-5-23(19)32)12-21-20-7-6-18(26(27,28)29)13-22(20)30-25(21)34/h2-7,12-14,16H,8-11,15H2,1H3,(H,30,34)/b21-12+.

What are the key properties of (3E)-3-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?

(3E)-3-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 467.49 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 21374196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).