5-[(1,2-dimethylindol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione

C23H21N3O3 — CID 1336125

IUPAC5-[(1,2-dimethylindol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCc1ccc(N2C(=O)NC(=O)C(=Cc3c(C)n(C)c4ccccc34)C2=O)cc1
InChIInChI=1S/C23H21N3O3/c1-4-15-9-11-16(12-10-15)26-22(28)19(21(27)24-23(26)29)13-18-14(2)25(3)20-8-6-5-7-17(18)20/h5-13H,4H2,1-3H3,(H,24,27,29)
InChIKeyONVWZJGXPPJZBL-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.72
Rot. Bonds3

About 5-[(1,2-dimethylindol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione

5-[(1,2-dimethylindol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 1336125) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 5-[(1,2-dimethylindol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(1,2-dimethylindol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID1336125
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name5-[(1,2-dimethylindol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCc1ccc(N2C(=O)NC(=O)C(=Cc3c(C)n(C)c4ccccc34)C2=O)cc1
InChIInChI=1S/C23H21N3O3/c1-4-15-9-11-16(12-10-15)26-22(28)19(21(27)24-23(26)29)13-18-14(2)25(3)20-8-6-5-7-17(18)20/h5-13H,4H2,1-3H3,(H,24,27,29)
InChIKeyONVWZJGXPPJZBL-UHFFFAOYSA-N
XLogP3.72
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3966779
5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 3753695
5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 1329322
5-[(1,2-dimethylindol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91213032
(5E)-1-(4-bromophenyl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124533471
5-[[1-[3-(4-chlorophenoxy)propyl]indol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3850921
(5E)-5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377514
(5E)-5-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126387312
(4E)-1-butyl-4-[(1,2-dimethylindol-3-yl)methylidene]-2-methylpyrazolidine-3,5-dione
CID 166973032
(5E)-1-(4-chlorophenyl)-5-[(1-ethylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1363624
(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 50854938
5-[[1-methyl-2-(4-methylphenoxy)indol-3-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90884588

Frequently Asked Questions

What is the IUPAC name of 5-[(1,2-dimethylindol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(1,2-dimethylindol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione (CID 1336125) is 5-[(1,2-dimethylindol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(1,2-dimethylindol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(1,2-dimethylindol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione is CCc1ccc(N2C(=O)NC(=O)C(=Cc3c(C)n(C)c4ccccc34)C2=O)cc1.
What is the InChIKey of 5-[(1,2-dimethylindol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is ONVWZJGXPPJZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-4-15-9-11-16(12-10-15)26-22(28)19(21(27)24-23(26)29)13-18-14(2)25(3)20-8-6-5-7-17(18)20/h5-13H,4H2,1-3H3,(H,24,27,29).
What are the key properties of 5-[(1,2-dimethylindol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione?
5-[(1,2-dimethylindol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 387.44 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,2-dimethylindol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1336125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).