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

C24H23N3O4 — CID 46498951

IUPAC1,3-dimethyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(OCCn2cc(C=C3C(=O)N(C)C(=O)N(C)C3=O)c3ccccc32)cc1
InChIInChI=1S/C24H23N3O4/c1-16-8-10-18(11-9-16)31-13-12-27-15-17(19-6-4-5-7-21(19)27)14-20-22(28)25(2)24(30)26(3)23(20)29/h4-11,14-15H,12-13H2,1-3H3
InChIKeyJRXNEEPAIITQIZ-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.46
Rot. Bonds5

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

1,3-dimethyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 46498951) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 1,3-dimethyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID46498951
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name1,3-dimethyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(OCCn2cc(C=C3C(=O)N(C)C(=O)N(C)C3=O)c3ccccc32)cc1
InChIInChI=1S/C24H23N3O4/c1-16-8-10-18(11-9-16)31-13-12-27-15-17(19-6-4-5-7-21(19)27)14-20-22(28)25(2)24(30)26(3)23(20)29/h4-11,14-15H,12-13H2,1-3H3
InChIKeyJRXNEEPAIITQIZ-UHFFFAOYSA-N
XLogP3.46
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.46
H-Bond Donors ≤ 50
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

1-benzyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4618028
(5Z)-1-methyl-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 44714405
5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3142014
(5Z)-1-(furan-2-ylmethyl)-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1349399
(5Z)-1-ethyl-5-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 98456341
(5Z)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714236
(5E)-3-methyl-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6372897
5-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 988099
5-[[1-[2-(4-bromophenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1367798
5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1007566
(5E)-1-ethyl-5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2188794
(3E)-3-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1-phenylindol-2-one
CID 6526679

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 46498951) is 1,3-dimethyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(OCCn2cc(C=C3C(=O)N(C)C(=O)N(C)C3=O)c3ccccc32)cc1.
What is the InChIKey of 1,3-dimethyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is JRXNEEPAIITQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-16-8-10-18(11-9-16)31-13-12-27-15-17(19-6-4-5-7-21(19)27)14-20-22(28)25(2)24(30)26(3)23(20)29/h4-11,14-15H,12-13H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 417.47 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 46498951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).