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

C22H17N3O6 — CID 135420644

IUPACmethyl (3E)-3-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate
SMILESCOC(=O)C1=Nc2ccccc2/C1=C\c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H17N3O6/c1-30-13-9-7-12(8-10-13)25-20(27)16(19(26)24-22(25)29)11-15-14-5-3-4-6-17(14)23-18(15)21(28)31-2/h3-11,27H,1-2H3,(H,24,26,29)/b15-11+
InChIKeyYXKQRDLQPDLVOH-RVDMUPIBSA-N
MW419.39 g/mol
LogP2.04
Rot. Bonds4

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

methyl (3E)-3-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate (PubChem CID 135420644) has the molecular formula C22H17N3O6 and a molecular weight of 419.39 g/mol. Its IUPAC name is methyl (3E)-3-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl (3E)-3-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate
PubChem CID135420644
Molecular FormulaC22H17N3O6
Molecular Weight419.39 g/mol
Exact Mass419.11
IUPAC Namemethyl (3E)-3-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate
SMILESCOC(=O)C1=Nc2ccccc2/C1=C\c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H17N3O6/c1-30-13-9-7-12(8-10-13)25-20(27)16(19(26)24-22(25)29)11-15-14-5-3-4-6-17(14)23-18(15)21(28)31-2/h3-11,27H,1-2H3,(H,24,26,29)/b15-11+
InChIKeyYXKQRDLQPDLVOH-RVDMUPIBSA-N
XLogP2.04
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl (3E)-3-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate
CID 135571955
methyl (3E)-3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]indole-2-carboxylate
CID 135504413
6-hydroxy-5-[(E)-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1-phenylpyrimidine-2,4-dione
CID 135688552
methyl (3E)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]indole-2-carboxylate
CID 135478081
2-hydroxy-N-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzamide
CID 1391445
6-hydroxy-1-[(4-methoxyphenyl)methyl]-5-[(E)-(2-phenylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 135651540
4-hydroxy-3-(4-methoxyphenyl)-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1H-imidazole-2-thione
CID 135435736
6-hydroxy-1-(2-methoxyphenyl)-5-[(Z)-(2-phenylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 135884677
4-[4-hydroxy-5-[(E)-(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
CID 135653298
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
6-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione
CID 135420645

Frequently Asked Questions

What is the IUPAC name of methyl (3E)-3-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate?
The IUPAC name of methyl (3E)-3-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate (CID 135420644) is methyl (3E)-3-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate.
What is the SMILES notation for methyl (3E)-3-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate?
The canonical SMILES for methyl (3E)-3-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate is COC(=O)C1=Nc2ccccc2/C1=C\c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O.
What is the InChIKey of methyl (3E)-3-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate?
The InChIKey is YXKQRDLQPDLVOH-RVDMUPIBSA-N. The full InChI is InChI=1S/C22H17N3O6/c1-30-13-9-7-12(8-10-13)25-20(27)16(19(26)24-22(25)29)11-15-14-5-3-4-6-17(14)23-18(15)21(28)31-2/h3-11,27H,1-2H3,(H,24,26,29)/b15-11+.
What are the key properties of methyl (3E)-3-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate?
methyl (3E)-3-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate has a molecular weight of 419.39 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-3-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate is sourced from PubChem (CID 135420644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).