1-benzyl-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

C28H23N3O3 — CID 1329245

IUPAC1-benzyl-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cccc(Cn2cc(C=C3C(=O)NC(=O)N(Cc4ccccc4)C3=O)c3ccccc32)c1
InChIInChI=1S/C28H23N3O3/c1-19-8-7-11-21(14-19)16-30-18-22(23-12-5-6-13-25(23)30)15-24-26(32)29-28(34)31(27(24)33)17-20-9-3-2-4-10-20/h2-15,18H,16-17H2,1H3,(H,29,32,34)
InChIKeyGHTZCVUOHVVIIZ-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.66
Rot. Bonds5

About 1-benzyl-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

1-benzyl-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1329245) has the molecular formula C28H23N3O3 and a molecular weight of 449.51 g/mol. Its IUPAC name is 1-benzyl-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-benzyl-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1329245
Molecular FormulaC28H23N3O3
Molecular Weight449.51 g/mol
Exact Mass449.17
IUPAC Name1-benzyl-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cccc(Cn2cc(C=C3C(=O)NC(=O)N(Cc4ccccc4)C3=O)c3ccccc32)c1
InChIInChI=1S/C28H23N3O3/c1-19-8-7-11-21(14-19)16-30-18-22(23-12-5-6-13-25(23)30)15-24-26(32)29-28(34)31(27(24)33)17-20-9-3-2-4-10-20/h2-15,18H,16-17H2,1H3,(H,29,32,34)
InChIKeyGHTZCVUOHVVIIZ-UHFFFAOYSA-N
XLogP4.66
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.66
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

(5E)-3-[(4-methylphenyl)methyl]-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126235278
1-(2-methylphenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2924855
(5E)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126001248
(5E)-1-(2-methylphenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1329950
(5Z)-1-benzyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1402620
(5E)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126251094
3-[(4-fluorophenyl)methyl]-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
CID 1322775
1-benzyl-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4561290
2-[3-[(E)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetic acid
CID 6512333
(5E)-1-(3-chlorophenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126001196
1-benzyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4618028
(5E)-5-[(1-ethylindol-3-yl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 5429451

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-benzyl-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 1329245) is 1-benzyl-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-benzyl-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-benzyl-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1cccc(Cn2cc(C=C3C(=O)NC(=O)N(Cc4ccccc4)C3=O)c3ccccc32)c1.
What is the InChIKey of 1-benzyl-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is GHTZCVUOHVVIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3/c1-19-8-7-11-21(14-19)16-30-18-22(23-12-5-6-13-25(23)30)15-24-26(32)29-28(34)31(27(24)33)17-20-9-3-2-4-10-20/h2-15,18H,16-17H2,1H3,(H,29,32,34).
What are the key properties of 1-benzyl-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
1-benzyl-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 449.51 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1329245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).