1-ethyl-5-[[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

C23H26N4O4 — CID 2940005

IUPAC1-ethyl-5-[[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCN1C(=O)NC(=O)C(=Cc2cn(CC(=O)N3CCCCC3C)c3ccccc23)C1=O
InChIInChI=1S/C23H26N4O4/c1-3-26-22(30)18(21(29)24-23(26)31)12-16-13-25(19-10-5-4-9-17(16)19)14-20(28)27-11-7-6-8-15(27)2/h4-5,9-10,12-13,15H,3,6-8,11,14H2,1-2H3,(H,24,29,31)
InChIKeyVYDXFARXARPMHN-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.52
Rot. Bonds4

About 1-ethyl-5-[[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

1-ethyl-5-[[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2940005) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-ethyl-5-[[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-ethyl-5-[[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2940005
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name1-ethyl-5-[[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCN1C(=O)NC(=O)C(=Cc2cn(CC(=O)N3CCCCC3C)c3ccccc23)C1=O
InChIInChI=1S/C23H26N4O4/c1-3-26-22(30)18(21(29)24-23(26)31)12-16-13-25(19-10-5-4-9-17(16)19)14-20(28)27-11-7-6-8-15(27)2/h4-5,9-10,12-13,15H,3,6-8,11,14H2,1-2H3,(H,24,29,31)
InChIKeyVYDXFARXARPMHN-UHFFFAOYSA-N
XLogP2.52
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.52
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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Related Compounds

(5Z)-1-(furan-2-ylmethyl)-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2186587
(5Z)-1-methyl-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 1006156
(5Z)-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 126148246
(5Z)-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126134476
(5Z)-3-[(2-chlorophenyl)methyl]-5-[[1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126145004
3-[[1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1H-indol-2-one
CID 3419928
N-cyclopropyl-2-[3-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide
CID 2186603
5-[(1-ethylindol-3-yl)methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione
CID 3831481
2-[3-[(E)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide
CID 126149506
2-[3-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2189913
2-[3-[(E)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetic acid
CID 6512333
2-[3-[(E)-(1-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N-phenylacetamide
CID 126396978

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-ethyl-5-[[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 2940005) is 1-ethyl-5-[[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-ethyl-5-[[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-ethyl-5-[[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is CCN1C(=O)NC(=O)C(=Cc2cn(CC(=O)N3CCCCC3C)c3ccccc23)C1=O.
What is the InChIKey of 1-ethyl-5-[[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is VYDXFARXARPMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-3-26-22(30)18(21(29)24-23(26)31)12-16-13-25(19-10-5-4-9-17(16)19)14-20(28)27-11-7-6-8-15(27)2/h4-5,9-10,12-13,15H,3,6-8,11,14H2,1-2H3,(H,24,29,31).
What are the key properties of 1-ethyl-5-[[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
1-ethyl-5-[[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 422.49 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[[1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2940005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).