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

C31H23N3O3 — CID 21377792

IUPAC(5E)-1-(2-methylphenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccccc1N1C(=O)NC(=O)/C(=C\c2cn(Cc3cccc4ccccc34)c3ccccc23)C1=O
InChIInChI=1S/C31H23N3O3/c1-20-9-2-6-15-27(20)34-30(36)26(29(35)32-31(34)37)17-23-19-33(28-16-7-5-14-25(23)28)18-22-12-8-11-21-10-3-4-13-24(21)22/h2-17,19H,18H2,1H3,(H,32,35,37)/b26-17+
InChIKeySSZCDVJCRRCQKQ-YZSQISJMSA-N
MW485.54 g/mol
LogP5.82
Rot. Bonds4

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

(5E)-1-(2-methylphenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 21377792) has the molecular formula C31H23N3O3 and a molecular weight of 485.54 g/mol. Its IUPAC name is (5E)-1-(2-methylphenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(2-methylphenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID21377792
Molecular FormulaC31H23N3O3
Molecular Weight485.54 g/mol
Exact Mass485.17
IUPAC Name(5E)-1-(2-methylphenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccccc1N1C(=O)NC(=O)/C(=C\c2cn(Cc3cccc4ccccc34)c3ccccc23)C1=O
InChIInChI=1S/C31H23N3O3/c1-20-9-2-6-15-27(20)34-30(36)26(29(35)32-31(34)37)17-23-19-33(28-16-7-5-14-25(23)28)18-22-12-8-11-21-10-3-4-13-24(21)22/h2-17,19H,18H2,1H3,(H,32,35,37)/b26-17+
InChIKeySSZCDVJCRRCQKQ-YZSQISJMSA-N
XLogP5.82
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.82
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

1-(2-methylphenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2924855
(5E)-1-(2-methylphenyl)-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1329950
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126108199
1-(2-fluorophenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1277589
(5E)-1-(2,3-dimethylphenyl)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126133650
(5E)-1-(3-chloro-4-methylphenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126250201
(5E)-1-(2-methylphenyl)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126242546
methyl 2-[3-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetate
CID 1372308
2-[3-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile
CID 126383659
2-[[3-[(E)-[1-(2,3-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile
CID 126102515
(5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126074920
(5E)-5-[(1-benzylindol-3-yl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 2221161

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2-methylphenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(2-methylphenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 21377792) is (5E)-1-(2-methylphenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(2-methylphenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(2-methylphenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2cn(Cc3cccc4ccccc34)c3ccccc23)C1=O.
What is the InChIKey of (5E)-1-(2-methylphenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is SSZCDVJCRRCQKQ-YZSQISJMSA-N. The full InChI is InChI=1S/C31H23N3O3/c1-20-9-2-6-15-27(20)34-30(36)26(29(35)32-31(34)37)17-23-19-33(28-16-7-5-14-25(23)28)18-22-12-8-11-21-10-3-4-13-24(21)22/h2-17,19H,18H2,1H3,(H,32,35,37)/b26-17+.
What are the key properties of (5E)-1-(2-methylphenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(2-methylphenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 485.54 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2-methylphenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 21377792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).