(5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione

C29H20N4O3 — CID 126237087

IUPAC(5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2cccnc2)C(=O)/C1=C/c1cn(Cc2ccc3ccccc3c2)c2ccccc12
InChIInChI=1S/C29H20N4O3/c34-27-25(28(35)33(29(36)31-27)23-8-5-13-30-16-23)15-22-18-32(26-10-4-3-9-24(22)26)17-19-11-12-20-6-1-2-7-21(20)14-19/h1-16,18H,17H2,(H,31,34,36)/b25-15+
InChIKeyHDFCHDOGFUSRRD-MFKUBSTISA-N
MW472.50 g/mol
LogP4.90
Rot. Bonds4

About (5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione

(5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione (PubChem CID 126237087) has the molecular formula C29H20N4O3 and a molecular weight of 472.50 g/mol. Its IUPAC name is (5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
PubChem CID126237087
Molecular FormulaC29H20N4O3
Molecular Weight472.50 g/mol
Exact Mass472.15
IUPAC Name(5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2cccnc2)C(=O)/C1=C/c1cn(Cc2ccc3ccccc3c2)c2ccccc12
InChIInChI=1S/C29H20N4O3/c34-27-25(28(35)33(29(36)31-27)23-8-5-13-30-16-23)15-22-18-32(26-10-4-3-9-24(22)26)17-19-11-12-20-6-1-2-7-21(20)14-19/h1-16,18H,17H2,(H,31,34,36)/b25-15+
InChIKeyHDFCHDOGFUSRRD-MFKUBSTISA-N
XLogP4.90
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.90
H-Bond Donors ≤ 51
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-(4-chlorophenyl)-5-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3420783
(5E)-1-(2,5-dimethylphenyl)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126246585
5-[(1-benzylindol-3-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 3819248
5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 1329322
1-(4-bromophenyl)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3748121
1,3-diethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126208940
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
(5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 2221161
(5E)-1-(4-chlorophenyl)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126023033
(5E)-1-(3-chlorophenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126001196

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione (CID 126237087) is (5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2cccnc2)C(=O)/C1=C/c1cn(Cc2ccc3ccccc3c2)c2ccccc12.
What is the InChIKey of (5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione?
The InChIKey is HDFCHDOGFUSRRD-MFKUBSTISA-N. The full InChI is InChI=1S/C29H20N4O3/c34-27-25(28(35)33(29(36)31-27)23-8-5-13-30-16-23)15-22-18-32(26-10-4-3-9-24(22)26)17-19-11-12-20-6-1-2-7-21(20)14-19/h1-16,18H,17H2,(H,31,34,36)/b25-15+.
What are the key properties of (5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione?
(5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 472.50 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126237087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).