methyl 4-(1-acetylindol-3-yl)-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate;methyl 3-hydroxy-4-(1H-indol-3-yl)-5-oxo-2,6-dihydropyridine-1-carboxylate

C32H30N4O9 — CID 68558194

IUPACmethyl 4-(1-acetylindol-3-yl)-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate;methyl 3-hydroxy-4-(1H-indol-3-yl)-5-oxo-2,6-dihydropyridine-1-carboxylate
SMILESCOC(=O)N1CC(=O)C(c2c[nH]c3ccccc23)=C(O)C1.COC(=O)N1CC(=O)C(c2cn(C(C)=O)c3ccccc23)=C(O)C1
InChIInChI=1S/C17H16N2O5.C15H14N2O4/c1-10(20)19-7-12(11-5-3-4-6-13(11)19)16-14(21)8-18(9-15(16)22)17(23)24-2;1-21-15(20)17-7-12(18)14(13(19)8-17)10-6-16-11-5-3-2-4-9(10)11/h3-7,21H,8-9H2,1-2H3;2-6,16,18H,7-8H2,1H3
InChIKeyZPEBNHJOFVDQEI-UHFFFAOYSA-N
MW614.61 g/mol
LogP4.31
Rot. Bonds2

About methyl 4-(1-acetylindol-3-yl)-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate;methyl 3-hydroxy-4-(1H-indol-3-yl)-5-oxo-2,6-dihydropyridine-1-carboxylate

methyl 4-(1-acetylindol-3-yl)-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate;methyl 3-hydroxy-4-(1H-indol-3-yl)-5-oxo-2,6-dihydropyridine-1-carboxylate (PubChem CID 68558194) has the molecular formula C32H30N4O9 and a molecular weight of 614.61 g/mol. Its IUPAC name is methyl 4-(1-acetylindol-3-yl)-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate;methyl 3-hydroxy-4-(1H-indol-3-yl)-5-oxo-2,6-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1-acetylindol-3-yl)-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate;methyl 3-hydroxy-4-(1H-indol-3-yl)-5-oxo-2,6-dihydropyridine-1-carboxylate
PubChem CID68558194
Molecular FormulaC32H30N4O9
Molecular Weight614.61 g/mol
Exact Mass614.20
IUPAC Namemethyl 4-(1-acetylindol-3-yl)-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate;methyl 3-hydroxy-4-(1H-indol-3-yl)-5-oxo-2,6-dihydropyridine-1-carboxylate
SMILESCOC(=O)N1CC(=O)C(c2c[nH]c3ccccc23)=C(O)C1.COC(=O)N1CC(=O)C(c2cn(C(C)=O)c3ccccc23)=C(O)C1
InChIInChI=1S/C17H16N2O5.C15H14N2O4/c1-10(20)19-7-12(11-5-3-4-6-13(11)19)16-14(21)8-18(9-15(16)22)17(23)24-2;1-21-15(20)17-7-12(18)14(13(19)8-17)10-6-16-11-5-3-2-4-9(10)11/h3-7,21H,8-9H2,1-2H3;2-6,16,18H,7-8H2,1H3
InChIKeyZPEBNHJOFVDQEI-UHFFFAOYSA-N
XLogP4.31
TPSA171.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.61
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl 4-(1-acetylindol-3-yl)-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate;methyl 3-hydroxy-4-(1H-indol-3-yl)-5-oxo-2,6-dihydropyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-acetylindol-3-yl)-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate;methyl 3-hydroxy-4-(1H-indol-3-yl)-5-oxo-2,6-dihydropyridine-1-carboxylate?
The IUPAC name of methyl 4-(1-acetylindol-3-yl)-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate;methyl 3-hydroxy-4-(1H-indol-3-yl)-5-oxo-2,6-dihydropyridine-1-carboxylate (CID 68558194) is methyl 4-(1-acetylindol-3-yl)-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate;methyl 3-hydroxy-4-(1H-indol-3-yl)-5-oxo-2,6-dihydropyridine-1-carboxylate.
What is the SMILES notation for methyl 4-(1-acetylindol-3-yl)-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate;methyl 3-hydroxy-4-(1H-indol-3-yl)-5-oxo-2,6-dihydropyridine-1-carboxylate?
The canonical SMILES for methyl 4-(1-acetylindol-3-yl)-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate;methyl 3-hydroxy-4-(1H-indol-3-yl)-5-oxo-2,6-dihydropyridine-1-carboxylate is COC(=O)N1CC(=O)C(c2c[nH]c3ccccc23)=C(O)C1.COC(=O)N1CC(=O)C(c2cn(C(C)=O)c3ccccc23)=C(O)C1.
What is the InChIKey of methyl 4-(1-acetylindol-3-yl)-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate;methyl 3-hydroxy-4-(1H-indol-3-yl)-5-oxo-2,6-dihydropyridine-1-carboxylate?
The InChIKey is ZPEBNHJOFVDQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5.C15H14N2O4/c1-10(20)19-7-12(11-5-3-4-6-13(11)19)16-14(21)8-18(9-15(16)22)17(23)24-2;1-21-15(20)17-7-12(18)14(13(19)8-17)10-6-16-11-5-3-2-4-9(10)11/h3-7,21H,8-9H2,1-2H3;2-6,16,18H,7-8H2,1H3.
What are the key properties of methyl 4-(1-acetylindol-3-yl)-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate;methyl 3-hydroxy-4-(1H-indol-3-yl)-5-oxo-2,6-dihydropyridine-1-carboxylate?
methyl 4-(1-acetylindol-3-yl)-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate;methyl 3-hydroxy-4-(1H-indol-3-yl)-5-oxo-2,6-dihydropyridine-1-carboxylate has a molecular weight of 614.61 g/mol, XLogP of 4.31, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-acetylindol-3-yl)-3-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate;methyl 3-hydroxy-4-(1H-indol-3-yl)-5-oxo-2,6-dihydropyridine-1-carboxylate is sourced from PubChem (CID 68558194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).