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

C28H22N4O5 — CID 3753695

IUPAC5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)C(=Cc3c(C)n(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)C2=O)cc1
InChIInChI=1S/C28H22N4O5/c1-17-7-11-20(12-8-17)31-27(34)24(26(33)29-28(31)35)15-23-18(2)30(25-6-4-3-5-22(23)25)16-19-9-13-21(14-10-19)32(36)37/h3-15H,16H2,1-2H3,(H,29,33,35)
InChIKeyVCHQITKZNCEDFE-UHFFFAOYSA-N
MW494.51 g/mol
LogP4.88
Rot. Bonds5

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

5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 3753695) has the molecular formula C28H22N4O5 and a molecular weight of 494.51 g/mol. Its IUPAC name is 5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID3753695
Molecular FormulaC28H22N4O5
Molecular Weight494.51 g/mol
Exact Mass494.16
IUPAC Name5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)C(=Cc3c(C)n(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)C2=O)cc1
InChIInChI=1S/C28H22N4O5/c1-17-7-11-20(12-8-17)31-27(34)24(26(33)29-28(31)35)15-23-18(2)30(25-6-4-3-5-22(23)25)16-19-9-13-21(14-10-19)32(36)37/h3-15H,16H2,1-2H3,(H,29,33,35)
InChIKeyVCHQITKZNCEDFE-UHFFFAOYSA-N
XLogP4.88
TPSA114.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 44714493
(5E)-1-(4-bromophenyl)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124533471
5-[(1,2-dimethylindol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 1336125
(5E)-5-[(2,6-dichlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 126223846
1-(4-bromophenyl)-5-[[1-[(3,4-dichlorophenyl)methyl]-2,5-dimethylindol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3927599
1-(4-methylphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1109592
(5E)-5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126179444
4-[[2-methyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile
CID 122181026
1-(4-fluorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2892238
4-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3945664
(5E)-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 96885214
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137118766

Frequently Asked Questions

What is the IUPAC name of 5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 3753695) is 5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)NC(=O)C(=Cc3c(C)n(Cc4ccc([N+](=O)[O-])cc4)c4ccccc34)C2=O)cc1.
What is the InChIKey of 5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is VCHQITKZNCEDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O5/c1-17-7-11-20(12-8-17)31-27(34)24(26(33)29-28(31)35)15-23-18(2)30(25-6-4-3-5-22(23)25)16-19-9-13-21(14-10-19)32(36)37/h3-15H,16H2,1-2H3,(H,29,33,35).
What are the key properties of 5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 494.51 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3753695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).