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

C21H16BrN3O4 — CID 135469755

IUPAC5-[(Z)-(5-bromoindol-3-ylidene)methyl]-1-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCCOc1ccc(-n2c(O)c(/C=C3\C=Nc4ccc(Br)cc43)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C21H16BrN3O4/c1-2-29-15-6-4-14(5-7-15)25-20(27)17(19(26)24-21(25)28)9-12-11-23-18-8-3-13(22)10-16(12)18/h3-11,27H,2H2,1H3,(H,24,26,28)/b12-9+
InChIKeyBKEFQTSQOWRUCW-FMIVXFBMSA-N
MW454.28 g/mol
LogP3.65
Rot. Bonds4

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

5-[(Z)-(5-bromoindol-3-ylidene)methyl]-1-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 135469755) has the molecular formula C21H16BrN3O4 and a molecular weight of 454.28 g/mol. Its IUPAC name is 5-[(Z)-(5-bromoindol-3-ylidene)methyl]-1-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(Z)-(5-bromoindol-3-ylidene)methyl]-1-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID135469755
Molecular FormulaC21H16BrN3O4
Molecular Weight454.28 g/mol
Exact Mass453.03
IUPAC Name5-[(Z)-(5-bromoindol-3-ylidene)methyl]-1-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCCOc1ccc(-n2c(O)c(/C=C3\C=Nc4ccc(Br)cc43)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C21H16BrN3O4/c1-2-29-15-6-4-14(5-7-15)25-20(27)17(19(26)24-21(25)28)9-12-11-23-18-8-3-13(22)10-16(12)18/h3-11,27H,2H2,1H3,(H,24,26,28)/b12-9+
InChIKeyBKEFQTSQOWRUCW-FMIVXFBMSA-N
XLogP3.65
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-(5-bromoindol-3-ylidene)methyl]-1-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[(Z)-(5-bromoindol-3-ylidene)methyl]-1-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione (CID 135469755) is 5-[(Z)-(5-bromoindol-3-ylidene)methyl]-1-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[(Z)-(5-bromoindol-3-ylidene)methyl]-1-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[(Z)-(5-bromoindol-3-ylidene)methyl]-1-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione is CCOc1ccc(-n2c(O)c(/C=C3\C=Nc4ccc(Br)cc43)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 5-[(Z)-(5-bromoindol-3-ylidene)methyl]-1-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is BKEFQTSQOWRUCW-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H16BrN3O4/c1-2-29-15-6-4-14(5-7-15)25-20(27)17(19(26)24-21(25)28)9-12-11-23-18-8-3-13(22)10-16(12)18/h3-11,27H,2H2,1H3,(H,24,26,28)/b12-9+.
What are the key properties of 5-[(Z)-(5-bromoindol-3-ylidene)methyl]-1-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione?
5-[(Z)-(5-bromoindol-3-ylidene)methyl]-1-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 454.28 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-(5-bromoindol-3-ylidene)methyl]-1-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 135469755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).