1-(4-propan-2-ylphenyl)-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

C25H25N3O3 — CID 1416845

IUPAC1-(4-propan-2-ylphenyl)-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCn1cc(C=C2C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)c2ccccc21
InChIInChI=1S/C25H25N3O3/c1-4-13-27-15-18(20-7-5-6-8-22(20)27)14-21-23(29)26-25(31)28(24(21)30)19-11-9-17(10-12-19)16(2)3/h5-12,14-16H,4,13H2,1-3H3,(H,26,29,31)
InChIKeyAJDIRWCUBAPDCX-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.84
Rot. Bonds5

About 1-(4-propan-2-ylphenyl)-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

1-(4-propan-2-ylphenyl)-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1416845) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1416845
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name1-(4-propan-2-ylphenyl)-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCn1cc(C=C2C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)c2ccccc21
InChIInChI=1S/C25H25N3O3/c1-4-13-27-15-18(20-7-5-6-8-22(20)27)14-21-23(29)26-25(31)28(24(21)30)19-11-9-17(10-12-19)16(2)3/h5-12,14-16H,4,13H2,1-3H3,(H,26,29,31)
InChIKeyAJDIRWCUBAPDCX-UHFFFAOYSA-N
XLogP4.84
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.84
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)-1-(4-chlorophenyl)-5-[(1-ethylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1363624
1-(4-methylphenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3827109
(5Z)-1-(4-butan-2-ylphenyl)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 6394591
5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 1329322
5-[[1-[2-(2-butan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 3786422
5-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 3709886
5-[(1-benzylindol-3-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 3819248
(5Z)-1-benzyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1402620
(5E)-1-cyclohexyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1400750
2-[[3-[(E)-[4,6-dioxo-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile
CID 126240834
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-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126238763

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-propan-2-ylphenyl)-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 1416845) is 1-(4-propan-2-ylphenyl)-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-propan-2-ylphenyl)-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCCn1cc(C=C2C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)c2ccccc21.
What is the InChIKey of 1-(4-propan-2-ylphenyl)-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is AJDIRWCUBAPDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-4-13-27-15-18(20-7-5-6-8-22(20)27)14-21-23(29)26-25(31)28(24(21)30)19-11-9-17(10-12-19)16(2)3/h5-12,14-16H,4,13H2,1-3H3,(H,26,29,31).
What are the key properties of 1-(4-propan-2-ylphenyl)-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
1-(4-propan-2-ylphenyl)-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 415.49 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1416845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).