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

C23H21N3O3 — CID 1402620

IUPAC(5Z)-1-benzyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCn1cc(/C=C2/C(=O)NC(=O)N(Cc3ccccc3)C2=O)c2ccccc21
InChIInChI=1S/C23H21N3O3/c1-2-12-25-15-17(18-10-6-7-11-20(18)25)13-19-21(27)24-23(29)26(22(19)28)14-16-8-4-3-5-9-16/h3-11,13,15H,2,12,14H2,1H3,(H,24,27,29)/b19-13-
InChIKeyFLEUZOSQWCXRON-UYRXBGFRSA-N
MW387.44 g/mol
LogP3.71
Rot. Bonds5

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

(5Z)-1-benzyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1402620) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is (5Z)-1-benzyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-benzyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1402620
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name(5Z)-1-benzyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCn1cc(/C=C2/C(=O)NC(=O)N(Cc3ccccc3)C2=O)c2ccccc21
InChIInChI=1S/C23H21N3O3/c1-2-12-25-15-17(18-10-6-7-11-20(18)25)13-19-21(27)24-23(29)26(22(19)28)14-16-8-4-3-5-9-16/h3-11,13,15H,2,12,14H2,1H3,(H,24,27,29)/b19-13-
InChIKeyFLEUZOSQWCXRON-UYRXBGFRSA-N
XLogP3.71
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.71
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

2-[3-[(E)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide
CID 126149506
2-[3-[(E)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetic acid
CID 6512333
1-benzyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4618028
1-benzyl-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1329245
N-benzyl-2-[3-[(Z)-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide
CID 1265951
N-benzyl-2-[3-[(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]acetamide
CID 1265950
1-benzyl-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4561290
5-[(1-benzylindol-3-yl)methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1347542
5-[(1-ethylindol-3-yl)methylidene]-1-hexyl-1,3-diazinane-2,4,6-trione
CID 3831481
1-[(4-methoxyphenyl)methyl]-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3305357
(5E)-1-cyclohexyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1400750
1-(4-propan-2-ylphenyl)-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1416845

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-benzyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-benzyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 1402620) is (5Z)-1-benzyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-benzyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-benzyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCCn1cc(/C=C2/C(=O)NC(=O)N(Cc3ccccc3)C2=O)c2ccccc21.
What is the InChIKey of (5Z)-1-benzyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is FLEUZOSQWCXRON-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-2-12-25-15-17(18-10-6-7-11-20(18)25)13-19-21(27)24-23(29)26(22(19)28)14-16-8-4-3-5-9-16/h3-11,13,15H,2,12,14H2,1H3,(H,24,27,29)/b19-13-.
What are the key properties of (5Z)-1-benzyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-benzyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 387.44 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-benzyl-5-[(1-propylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1402620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).