methyl (3E)-3-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate

C21H14ClN3O5 — CID 135571955

IUPACmethyl (3E)-3-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate
SMILESCOC(=O)C1=Nc2ccccc2/C1=C\c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H14ClN3O5/c1-30-20(28)17-14(13-4-2-3-5-16(13)23-17)10-15-18(26)24-21(29)25(19(15)27)12-8-6-11(22)7-9-12/h2-10,27H,1H3,(H,24,26,29)/b14-10+
InChIKeyVJTRHSHXVHZEQF-GXDHUFHOSA-N
MW423.81 g/mol
LogP2.68
Rot. Bonds3

About methyl (3E)-3-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate

methyl (3E)-3-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate (PubChem CID 135571955) has the molecular formula C21H14ClN3O5 and a molecular weight of 423.81 g/mol. Its IUPAC name is methyl (3E)-3-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl (3E)-3-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate
PubChem CID135571955
Molecular FormulaC21H14ClN3O5
Molecular Weight423.81 g/mol
Exact Mass423.06
IUPAC Namemethyl (3E)-3-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate
SMILESCOC(=O)C1=Nc2ccccc2/C1=C\c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H14ClN3O5/c1-30-20(28)17-14(13-4-2-3-5-16(13)23-17)10-15-18(26)24-21(29)25(19(15)27)12-8-6-11(22)7-9-12/h2-10,27H,1H3,(H,24,26,29)/b14-10+
InChIKeyVJTRHSHXVHZEQF-GXDHUFHOSA-N
XLogP2.68
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.81
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (3E)-3-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate with MolForge

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Related Compounds

methyl (3E)-3-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate
CID 135420644
methyl (3E)-3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]indole-2-carboxylate
CID 135504413
1-(4-chlorophenyl)-6-hydroxy-5-[(E)-(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 135822120
1-(3-chlorophenyl)-6-hydroxy-5-[(Z)-(2-phenylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 135884674
methyl (3E)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]indole-2-carboxylate
CID 135478081
2-(4-chlorophenyl)-3-hydroxy-4-[(2-methylindol-3-ylidene)methyl]-1H-pyrazol-5-one
CID 4159377
1-(3-chlorophenyl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 1318597
4-[4-hydroxy-5-[(E)-(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
CID 135653298
5-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 1107248
1-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 1142765
1-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 135467576
1-(4-chlorophenyl)-6-hydroxy-5-(pyrrol-2-ylidenemethyl)pyrimidine-2,4-dione
CID 873272

Frequently Asked Questions

What is the IUPAC name of methyl (3E)-3-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate?
The IUPAC name of methyl (3E)-3-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate (CID 135571955) is methyl (3E)-3-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate.
What is the SMILES notation for methyl (3E)-3-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate?
The canonical SMILES for methyl (3E)-3-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate is COC(=O)C1=Nc2ccccc2/C1=C\c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O.
What is the InChIKey of methyl (3E)-3-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate?
The InChIKey is VJTRHSHXVHZEQF-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H14ClN3O5/c1-30-20(28)17-14(13-4-2-3-5-16(13)23-17)10-15-18(26)24-21(29)25(19(15)27)12-8-6-11(22)7-9-12/h2-10,27H,1H3,(H,24,26,29)/b14-10+.
What are the key properties of methyl (3E)-3-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate?
methyl (3E)-3-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate has a molecular weight of 423.81 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-3-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate is sourced from PubChem (CID 135571955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).