(3E)-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one

C25H22F3N3O2 — CID 21374195

IUPAC(3E)-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESO=C1Nc2cc(C(F)(F)F)ccc2/C1=C\c1cn(CC(=O)N2CCCCC2)c2ccccc12
InChIInChI=1S/C25H22F3N3O2/c26-25(27,28)17-8-9-19-20(24(33)29-21(19)13-17)12-16-14-31(22-7-3-2-6-18(16)22)15-23(32)30-10-4-1-5-11-30/h2-3,6-9,12-14H,1,4-5,10-11,15H2,(H,29,33)/b20-12+
InChIKeyNDUSLPQLWJZLRM-UDWIEESQSA-N
MW453.46 g/mol
LogP5.17
Rot. Bonds3

About (3E)-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one

(3E)-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one (PubChem CID 21374195) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is (3E)-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
PubChem CID21374195
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC Name(3E)-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
SMILESO=C1Nc2cc(C(F)(F)F)ccc2/C1=C\c1cn(CC(=O)N2CCCCC2)c2ccccc12
InChIInChI=1S/C25H22F3N3O2/c26-25(27,28)17-8-9-19-20(24(33)29-21(19)13-17)12-16-14-31(22-7-3-2-6-18(16)22)15-23(32)30-10-4-1-5-11-30/h2-3,6-9,12-14H,1,4-5,10-11,15H2,(H,29,33)/b20-12+
InChIKeyNDUSLPQLWJZLRM-UDWIEESQSA-N
XLogP5.17
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The IUPAC name of (3E)-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one (CID 21374195) is (3E)-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one is O=C1Nc2cc(C(F)(F)F)ccc2/C1=C\c1cn(CC(=O)N2CCCCC2)c2ccccc12.
What is the InChIKey of (3E)-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
The InChIKey is NDUSLPQLWJZLRM-UDWIEESQSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c26-25(27,28)17-8-9-19-20(24(33)29-21(19)13-17)12-16-14-31(22-7-3-2-6-18(16)22)15-23(32)30-10-4-1-5-11-30/h2-3,6-9,12-14H,1,4-5,10-11,15H2,(H,29,33)/b20-12+.
What are the key properties of (3E)-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?
(3E)-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 453.46 g/mol, XLogP of 5.17, 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-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 21374195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).