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

C17H15N3O5 — CID 135478081

IUPACmethyl (3E)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]indole-2-carboxylate
SMILESCOC(=O)C1=Nc2ccccc2/C1=C\c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C17H15N3O5/c1-19-14(21)11(15(22)20(2)17(19)24)8-10-9-6-4-5-7-12(9)18-13(10)16(23)25-3/h4-8,21H,1-3H3/b10-8+
InChIKeyDDQYTWHRVBYZSF-CSKARUKUSA-N
MW341.32 g/mol
LogP0.59
Rot. Bonds2

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

methyl (3E)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]indole-2-carboxylate (PubChem CID 135478081) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is methyl (3E)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl (3E)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]indole-2-carboxylate
PubChem CID135478081
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Namemethyl (3E)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]indole-2-carboxylate
SMILESCOC(=O)C1=Nc2ccccc2/C1=C\c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C17H15N3O5/c1-19-14(21)11(15(22)20(2)17(19)24)8-10-9-6-4-5-7-12(9)18-13(10)16(23)25-3/h4-8,21H,1-3H3/b10-8+
InChIKeyDDQYTWHRVBYZSF-CSKARUKUSA-N
XLogP0.59
TPSA102.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

5-[(E)-(2-benzoylindol-3-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 135473984
methyl (3E)-3-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylidene]indole-2-carboxylate
CID 135504413
methyl (3E)-3-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate
CID 135420644
methyl (3E)-3-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate
CID 135571955
4-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoic acid
CID 135925046
6-[4-hydroxy-5-[(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
CID 135904148
4-[4-hydroxy-5-[(E)-(2-methoxycarbonylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
CID 135653298
6-hydroxy-1,3-dimethyl-5-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]pyrimidine-2,4-dione
CID 2294119
ethyl (3E)-3-[[1-(4-bromophenyl)-6-hydroxy-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl]methylidene]indole-2-carboxylate
CID 135420870
ethyl (5Z)-5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]pyrrole-2-carboxylate
CID 177199596
methyl 11,12-dihydrobenzo[c][1]benzazocine-6-carboxylate
CID 11448478
5-[(6-bromo-2-oxonaphthalen-1-ylidene)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 4084577

Frequently Asked Questions

What is the IUPAC name of methyl (3E)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]indole-2-carboxylate?
The IUPAC name of methyl (3E)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]indole-2-carboxylate (CID 135478081) is methyl (3E)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]indole-2-carboxylate.
What is the SMILES notation for methyl (3E)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]indole-2-carboxylate?
The canonical SMILES for methyl (3E)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]indole-2-carboxylate is COC(=O)C1=Nc2ccccc2/C1=C\c1c(O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of methyl (3E)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]indole-2-carboxylate?
The InChIKey is DDQYTWHRVBYZSF-CSKARUKUSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-19-14(21)11(15(22)20(2)17(19)24)8-10-9-6-4-5-7-12(9)18-13(10)16(23)25-3/h4-8,21H,1-3H3/b10-8+.
What are the key properties of methyl (3E)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]indole-2-carboxylate?
methyl (3E)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]indole-2-carboxylate has a molecular weight of 341.32 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]indole-2-carboxylate is sourced from PubChem (CID 135478081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).