ethyl 2-[1-[12-[4-(1-ethoxy-3-methyl-1-oxobutan-2-yl)oxy-2-methyl-3-oxamoylindol-1-yl]dodecyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate

C48H66N4O10 — CID 68546620

IUPACethyl 2-[1-[12-[4-(1-ethoxy-3-methyl-1-oxobutan-2-yl)oxy-2-methyl-3-oxamoylindol-1-yl]dodecyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate
SMILESCCOC(=O)C(Oc1cccc2c1c(C(=O)C(N)=O)c(C)n2CCCCCCCCCCCCn1c(C)c(C(=O)C(N)=O)c2c(OC(C(=O)OCC)C(C)C)cccc21)C(C)C
InChIInChI=1S/C48H66N4O10/c1-9-59-47(57)43(29(3)4)61-35-25-21-23-33-39(35)37(41(53)45(49)55)31(7)51(33)27-19-17-15-13-11-12-14-16-18-20-28-52-32(8)38(42(54)46(50)56)40-34(52)24-22-26-36(40)62-44(30(5)6)48(58)60-10-2/h21-26,29-30,43-44H,9-20,27-28H2,1-8H3,(H2,49,55)(H2,50,56)
InChIKeyQHKGGFAHONNZNZ-UHFFFAOYSA-N
MW859.07 g/mol
LogP8.08
Rot. Bonds27

About ethyl 2-[1-[12-[4-(1-ethoxy-3-methyl-1-oxobutan-2-yl)oxy-2-methyl-3-oxamoylindol-1-yl]dodecyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate

ethyl 2-[1-[12-[4-(1-ethoxy-3-methyl-1-oxobutan-2-yl)oxy-2-methyl-3-oxamoylindol-1-yl]dodecyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate (PubChem CID 68546620) has the molecular formula C48H66N4O10 and a molecular weight of 859.07 g/mol. Its IUPAC name is ethyl 2-[1-[12-[4-(1-ethoxy-3-methyl-1-oxobutan-2-yl)oxy-2-methyl-3-oxamoylindol-1-yl]dodecyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[1-[12-[4-(1-ethoxy-3-methyl-1-oxobutan-2-yl)oxy-2-methyl-3-oxamoylindol-1-yl]dodecyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate
PubChem CID68546620
Molecular FormulaC48H66N4O10
Molecular Weight859.07 g/mol
Exact Mass858.48
IUPAC Nameethyl 2-[1-[12-[4-(1-ethoxy-3-methyl-1-oxobutan-2-yl)oxy-2-methyl-3-oxamoylindol-1-yl]dodecyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate
SMILESCCOC(=O)C(Oc1cccc2c1c(C(=O)C(N)=O)c(C)n2CCCCCCCCCCCCn1c(C)c(C(=O)C(N)=O)c2c(OC(C(=O)OCC)C(C)C)cccc21)C(C)C
InChIInChI=1S/C48H66N4O10/c1-9-59-47(57)43(29(3)4)61-35-25-21-23-33-39(35)37(41(53)45(49)55)31(7)51(33)27-19-17-15-13-11-12-14-16-18-20-28-52-32(8)38(42(54)46(50)56)40-34(52)24-22-26-36(40)62-44(30(5)6)48(58)60-10-2/h21-26,29-30,43-44H,9-20,27-28H2,1-8H3,(H2,49,55)(H2,50,56)
InChIKeyQHKGGFAHONNZNZ-UHFFFAOYSA-N
XLogP8.08
TPSA201.24 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.07
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 2-[1-[12-[4-(1-ethoxy-3-methyl-1-oxobutan-2-yl)oxy-2-methyl-3-oxamoylindol-1-yl]dodecyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[12-[4-(1-ethoxy-3-methyl-1-oxobutan-2-yl)oxy-2-methyl-3-oxamoylindol-1-yl]dodecyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate?
The IUPAC name of ethyl 2-[1-[12-[4-(1-ethoxy-3-methyl-1-oxobutan-2-yl)oxy-2-methyl-3-oxamoylindol-1-yl]dodecyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate (CID 68546620) is ethyl 2-[1-[12-[4-(1-ethoxy-3-methyl-1-oxobutan-2-yl)oxy-2-methyl-3-oxamoylindol-1-yl]dodecyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[1-[12-[4-(1-ethoxy-3-methyl-1-oxobutan-2-yl)oxy-2-methyl-3-oxamoylindol-1-yl]dodecyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate?
The canonical SMILES for ethyl 2-[1-[12-[4-(1-ethoxy-3-methyl-1-oxobutan-2-yl)oxy-2-methyl-3-oxamoylindol-1-yl]dodecyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate is CCOC(=O)C(Oc1cccc2c1c(C(=O)C(N)=O)c(C)n2CCCCCCCCCCCCn1c(C)c(C(=O)C(N)=O)c2c(OC(C(=O)OCC)C(C)C)cccc21)C(C)C.
What is the InChIKey of ethyl 2-[1-[12-[4-(1-ethoxy-3-methyl-1-oxobutan-2-yl)oxy-2-methyl-3-oxamoylindol-1-yl]dodecyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate?
The InChIKey is QHKGGFAHONNZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H66N4O10/c1-9-59-47(57)43(29(3)4)61-35-25-21-23-33-39(35)37(41(53)45(49)55)31(7)51(33)27-19-17-15-13-11-12-14-16-18-20-28-52-32(8)38(42(54)46(50)56)40-34(52)24-22-26-36(40)62-44(30(5)6)48(58)60-10-2/h21-26,29-30,43-44H,9-20,27-28H2,1-8H3,(H2,49,55)(H2,50,56).
What are the key properties of ethyl 2-[1-[12-[4-(1-ethoxy-3-methyl-1-oxobutan-2-yl)oxy-2-methyl-3-oxamoylindol-1-yl]dodecyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate?
ethyl 2-[1-[12-[4-(1-ethoxy-3-methyl-1-oxobutan-2-yl)oxy-2-methyl-3-oxamoylindol-1-yl]dodecyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate has a molecular weight of 859.07 g/mol, XLogP of 8.08, 27 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[12-[4-(1-ethoxy-3-methyl-1-oxobutan-2-yl)oxy-2-methyl-3-oxamoylindol-1-yl]dodecyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate is sourced from PubChem (CID 68546620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).