(5E)-1-ethyl-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

C22H24N4O4 — CID 6307542

IUPAC(5E)-1-ethyl-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCN1C(=O)NC(=O)/C(=C\c2cn(CC(=O)N3CCCCC3)c3ccccc23)C1=O
InChIInChI=1S/C22H24N4O4/c1-2-26-21(29)17(20(28)23-22(26)30)12-15-13-25(18-9-5-4-8-16(15)18)14-19(27)24-10-6-3-7-11-24/h4-5,8-9,12-13H,2-3,6-7,10-11,14H2,1H3,(H,23,28,30)/b17-12+
InChIKeyUKSLSPHEWJIBSN-SFQUDFHCSA-N
MW408.46 g/mol
LogP2.14
Rot. Bonds4

About (5E)-1-ethyl-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-ethyl-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 6307542) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is (5E)-1-ethyl-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-ethyl-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID6307542
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name(5E)-1-ethyl-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCN1C(=O)NC(=O)/C(=C\c2cn(CC(=O)N3CCCCC3)c3ccccc23)C1=O
InChIInChI=1S/C22H24N4O4/c1-2-26-21(29)17(20(28)23-22(26)30)12-15-13-25(18-9-5-4-8-16(15)18)14-19(27)24-10-6-3-7-11-24/h4-5,8-9,12-13H,2-3,6-7,10-11,14H2,1H3,(H,23,28,30)/b17-12+
InChIKeyUKSLSPHEWJIBSN-SFQUDFHCSA-N
XLogP2.14
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-1-ethyl-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-ethyl-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 6307542) is (5E)-1-ethyl-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-ethyl-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-ethyl-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is CCN1C(=O)NC(=O)/C(=C\c2cn(CC(=O)N3CCCCC3)c3ccccc23)C1=O.
What is the InChIKey of (5E)-1-ethyl-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is UKSLSPHEWJIBSN-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-2-26-21(29)17(20(28)23-22(26)30)12-15-13-25(18-9-5-4-8-16(15)18)14-19(27)24-10-6-3-7-11-24/h4-5,8-9,12-13H,2-3,6-7,10-11,14H2,1H3,(H,23,28,30)/b17-12+.
What are the key properties of (5E)-1-ethyl-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-ethyl-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 408.46 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-ethyl-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6307542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).