5-[(E)-(5-bromo-2-methylindol-3-ylidene)methyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C21H15BrFN3O2S — CID 135504610

IUPAC5-[(E)-(5-bromo-2-methylindol-3-ylidene)methyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCC1=Nc2ccc(Br)cc2/C1=C\c1c(O)n(Cc2ccc(F)cc2)c(=S)[nH]c1=O
InChIInChI=1S/C21H15BrFN3O2S/c1-11-15(16-8-13(22)4-7-18(16)24-11)9-17-19(27)25-21(29)26(20(17)28)10-12-2-5-14(23)6-3-12/h2-9,28H,10H2,1H3,(H,25,27,29)/b15-9-
InChIKeyVUDMTUVSSMXZHN-DHDCSXOGSA-N
MW472.34 g/mol
LogP5.21
Rot. Bonds3

About 5-[(E)-(5-bromo-2-methylindol-3-ylidene)methyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

5-[(E)-(5-bromo-2-methylindol-3-ylidene)methyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 135504610) has the molecular formula C21H15BrFN3O2S and a molecular weight of 472.34 g/mol. Its IUPAC name is 5-[(E)-(5-bromo-2-methylindol-3-ylidene)methyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(E)-(5-bromo-2-methylindol-3-ylidene)methyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID135504610
Molecular FormulaC21H15BrFN3O2S
Molecular Weight472.34 g/mol
Exact Mass471.01
IUPAC Name5-[(E)-(5-bromo-2-methylindol-3-ylidene)methyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCC1=Nc2ccc(Br)cc2/C1=C\c1c(O)n(Cc2ccc(F)cc2)c(=S)[nH]c1=O
InChIInChI=1S/C21H15BrFN3O2S/c1-11-15(16-8-13(22)4-7-18(16)24-11)9-17-19(27)25-21(29)26(20(17)28)10-12-2-5-14(23)6-3-12/h2-9,28H,10H2,1H3,(H,25,27,29)/b15-9-
InChIKeyVUDMTUVSSMXZHN-DHDCSXOGSA-N
XLogP5.21
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.34
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(Z)-(5-bromo-2-methylindol-3-ylidene)methyl]-6-hydroxy-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one
CID 135490176
3-(5-bromo-2-hydroxyphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 135647497
5-[(5-bromoindol-3-ylidene)methyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 1402019
1-(3-chlorophenyl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 1318597
1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 4563166
1-(2-fluorophenyl)-6-hydroxy-5-[(E)-(2-methyl-5-nitroindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 135504602
1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 3733071
N-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide
CID 1397609
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 1311695
5-[(5-bromoindol-3-ylidene)methyl]-1-(3-chloro-4-methylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 137129084
5-[(Z)-(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazole-2-thione
CID 135447388
3-benzyl-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 135489918

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(5-bromo-2-methylindol-3-ylidene)methyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(E)-(5-bromo-2-methylindol-3-ylidene)methyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 135504610) is 5-[(E)-(5-bromo-2-methylindol-3-ylidene)methyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(E)-(5-bromo-2-methylindol-3-ylidene)methyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(E)-(5-bromo-2-methylindol-3-ylidene)methyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CC1=Nc2ccc(Br)cc2/C1=C\c1c(O)n(Cc2ccc(F)cc2)c(=S)[nH]c1=O.
What is the InChIKey of 5-[(E)-(5-bromo-2-methylindol-3-ylidene)methyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is VUDMTUVSSMXZHN-DHDCSXOGSA-N. The full InChI is InChI=1S/C21H15BrFN3O2S/c1-11-15(16-8-13(22)4-7-18(16)24-11)9-17-19(27)25-21(29)26(20(17)28)10-12-2-5-14(23)6-3-12/h2-9,28H,10H2,1H3,(H,25,27,29)/b15-9-.
What are the key properties of 5-[(E)-(5-bromo-2-methylindol-3-ylidene)methyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
5-[(E)-(5-bromo-2-methylindol-3-ylidene)methyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 472.34 g/mol, XLogP of 5.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(5-bromo-2-methylindol-3-ylidene)methyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135504610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).