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

C22H18BrN3O3 — CID 73212766

IUPAC5-[[1-[(2-bromophenyl)methyl]indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2cn(Cc3ccccc3Br)c3ccccc23)C(=O)N(C)C1=O
InChIInChI=1S/C22H18BrN3O3/c1-24-20(27)17(21(28)25(2)22(24)29)11-15-13-26(19-10-6-4-8-16(15)19)12-14-7-3-5-9-18(14)23/h3-11,13H,12H2,1-2H3
InChIKeyQVGOLWWUYXZIGE-UHFFFAOYSA-N
MW452.31 g/mol
LogP3.89
Rot. Bonds3

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

5-[[1-[(2-bromophenyl)methyl]indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 73212766) has the molecular formula C22H18BrN3O3 and a molecular weight of 452.31 g/mol. Its IUPAC name is 5-[[1-[(2-bromophenyl)methyl]indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[1-[(2-bromophenyl)methyl]indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID73212766
Molecular FormulaC22H18BrN3O3
Molecular Weight452.31 g/mol
Exact Mass451.05
IUPAC Name5-[[1-[(2-bromophenyl)methyl]indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2cn(Cc3ccccc3Br)c3ccccc23)C(=O)N(C)C1=O
InChIInChI=1S/C22H18BrN3O3/c1-24-20(27)17(21(28)25(2)22(24)29)11-15-13-26(19-10-6-4-8-16(15)19)12-14-7-3-5-9-18(14)23/h3-11,13H,12H2,1-2H3
InChIKeyQVGOLWWUYXZIGE-UHFFFAOYSA-N
XLogP3.89
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 53.89
H-Bond Donors ≤ 50
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

1,3-dimethyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 46498951
(3Z)-3-[(1-benzylindol-3-yl)methylidene]-1-methylindol-2-one
CID 5293756
5-[[3-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylic acid
CID 3912807
(5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126156199
(5Z)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 96882328
(2R)-2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]propanoic acid
CID 7341644
1,3-dimethyl-5-[[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 171988460
(4E)-4-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 50872754
(5E)-1-(2,3-dimethylphenyl)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126133650
1-(2-fluorophenyl)-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1277589
(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
4-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1190981

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(2-bromophenyl)methyl]indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[1-[(2-bromophenyl)methyl]indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 73212766) is 5-[[1-[(2-bromophenyl)methyl]indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[1-[(2-bromophenyl)methyl]indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[1-[(2-bromophenyl)methyl]indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2cn(Cc3ccccc3Br)c3ccccc23)C(=O)N(C)C1=O.
What is the InChIKey of 5-[[1-[(2-bromophenyl)methyl]indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is QVGOLWWUYXZIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O3/c1-24-20(27)17(21(28)25(2)22(24)29)11-15-13-26(19-10-6-4-8-16(15)19)12-14-7-3-5-9-18(14)23/h3-11,13H,12H2,1-2H3.
What are the key properties of 5-[[1-[(2-bromophenyl)methyl]indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[[1-[(2-bromophenyl)methyl]indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 452.31 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(2-bromophenyl)methyl]indol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 73212766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).