5-[(5-bromoindol-3-ylidene)methyl]-1-[(2-chlorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione

C20H13BrClN3O3 — CID 1309660

IUPAC5-[(5-bromoindol-3-ylidene)methyl]-1-[(2-chlorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccccc2Cl)c(O)c1C=C1C=Nc2ccc(Br)cc21
InChIInChI=1S/C20H13BrClN3O3/c21-13-5-6-17-14(8-13)12(9-23-17)7-15-18(26)24-20(28)25(19(15)27)10-11-3-1-2-4-16(11)22/h1-9,27H,10H2,(H,24,26,28)
InChIKeyWTXGUFDDLGHRBD-UHFFFAOYSA-N
MW458.70 g/mol
LogP3.96
Rot. Bonds3

About 5-[(5-bromoindol-3-ylidene)methyl]-1-[(2-chlorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione

5-[(5-bromoindol-3-ylidene)methyl]-1-[(2-chlorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 1309660) has the molecular formula C20H13BrClN3O3 and a molecular weight of 458.70 g/mol. Its IUPAC name is 5-[(5-bromoindol-3-ylidene)methyl]-1-[(2-chlorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(5-bromoindol-3-ylidene)methyl]-1-[(2-chlorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID1309660
Molecular FormulaC20H13BrClN3O3
Molecular Weight458.70 g/mol
Exact Mass456.98
IUPAC Name5-[(5-bromoindol-3-ylidene)methyl]-1-[(2-chlorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccccc2Cl)c(O)c1C=C1C=Nc2ccc(Br)cc21
InChIInChI=1S/C20H13BrClN3O3/c21-13-5-6-17-14(8-13)12(9-23-17)7-15-18(26)24-20(28)25(19(15)27)10-11-3-1-2-4-16(11)22/h1-9,27H,10H2,(H,24,26,28)
InChIKeyWTXGUFDDLGHRBD-UHFFFAOYSA-N
XLogP3.96
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.70
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(5-bromoindol-3-ylidene)methyl]-1-(3-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 4625058
5-[(Z)-(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione
CID 135642672
5-[(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 136823787
4-[(5-bromoindol-3-ylidene)methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one
CID 137147657
5-[(Z)-(5-bromoindol-3-ylidene)methyl]-1-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione
CID 135469755
5-[(5-bromoindol-3-ylidene)methyl]-1-(3-chloro-4-methylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 137129084
5-[(5-bromoindol-3-ylidene)methyl]-3-[(2,4-dichlorophenyl)methyl]-4-hydroxy-1,3-thiazol-2-one
CID 137083607
5-[(5-bromoindol-3-ylidene)methyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 1402019
3-[(2-fluorophenyl)methyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1H-imidazol-2-one
CID 135432741
6-hydroxy-5-(indol-3-ylidenemethyl)-1-methylpyrimidine-2,4-dione
CID 762363
5-[(Z)-(5-bromoindol-3-ylidene)methyl]-3-[(4-bromophenyl)methyl]-4-hydroxy-1,3-thiazol-2-one
CID 135440871
1-(4-bromophenyl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
CID 135447230

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromoindol-3-ylidene)methyl]-1-[(2-chlorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[(5-bromoindol-3-ylidene)methyl]-1-[(2-chlorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione (CID 1309660) is 5-[(5-bromoindol-3-ylidene)methyl]-1-[(2-chlorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[(5-bromoindol-3-ylidene)methyl]-1-[(2-chlorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[(5-bromoindol-3-ylidene)methyl]-1-[(2-chlorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione is O=c1[nH]c(=O)n(Cc2ccccc2Cl)c(O)c1C=C1C=Nc2ccc(Br)cc21.
What is the InChIKey of 5-[(5-bromoindol-3-ylidene)methyl]-1-[(2-chlorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is WTXGUFDDLGHRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrClN3O3/c21-13-5-6-17-14(8-13)12(9-23-17)7-15-18(26)24-20(28)25(19(15)27)10-11-3-1-2-4-16(11)22/h1-9,27H,10H2,(H,24,26,28).
What are the key properties of 5-[(5-bromoindol-3-ylidene)methyl]-1-[(2-chlorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione?
5-[(5-bromoindol-3-ylidene)methyl]-1-[(2-chlorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 458.70 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromoindol-3-ylidene)methyl]-1-[(2-chlorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 1309660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).