2-[[1-[[2-[[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]-3-methylbutanoic acid

C41H43N3O12 — CID 58017199

IUPAC2-[[1-[[2-[[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]-3-methylbutanoic acid
SMILESCC1=C(C(=O)C(N)=O)c2c(OC(C(=O)O)C(C)C)cccc2C1COc1ccccc1OCn1c(C)c(C(=O)C(N)=O)c2c(OC(C(=O)O)C(C)C)cccc21
InChIInChI=1S/C41H43N3O12/c1-19(2)36(40(49)50)55-28-15-9-11-23-24(21(5)30(32(23)28)34(45)38(42)47)17-53-26-13-7-8-14-27(26)54-18-44-22(6)31(35(46)39(43)48)33-25(44)12-10-16-29(33)56-37(20(3)4)41(51)52/h7-16,19-20,24,36-37H,17-18H2,1-6H3,(H2,42,47)(H2,43,48)(H,49,50)(H,51,52)
InChIKeyXMFPHSUQQXHBOQ-UHFFFAOYSA-N
MW769.80 g/mol
LogP4.63
Rot. Bonds18

About 2-[[1-[[2-[[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]-3-methylbutanoic acid

2-[[1-[[2-[[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]-3-methylbutanoic acid (PubChem CID 58017199) has the molecular formula C41H43N3O12 and a molecular weight of 769.80 g/mol. Its IUPAC name is 2-[[1-[[2-[[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[1-[[2-[[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]-3-methylbutanoic acid
PubChem CID58017199
Molecular FormulaC41H43N3O12
Molecular Weight769.80 g/mol
Exact Mass769.28
IUPAC Name2-[[1-[[2-[[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]-3-methylbutanoic acid
SMILESCC1=C(C(=O)C(N)=O)c2c(OC(C(=O)O)C(C)C)cccc2C1COc1ccccc1OCn1c(C)c(C(=O)C(N)=O)c2c(OC(C(=O)O)C(C)C)cccc21
InChIInChI=1S/C41H43N3O12/c1-19(2)36(40(49)50)55-28-15-9-11-23-24(21(5)30(32(23)28)34(45)38(42)47)17-53-26-13-7-8-14-27(26)54-18-44-22(6)31(35(46)39(43)48)33-25(44)12-10-16-29(33)56-37(20(3)4)41(51)52/h7-16,19-20,24,36-37H,17-18H2,1-6H3,(H2,42,47)(H2,43,48)(H,49,50)(H,51,52)
InChIKeyXMFPHSUQQXHBOQ-UHFFFAOYSA-N
XLogP4.63
TPSA236.77 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.80
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[1-[[2-[[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[2-[[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]-3-methylbutanoic acid?
The IUPAC name of 2-[[1-[[2-[[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]-3-methylbutanoic acid (CID 58017199) is 2-[[1-[[2-[[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[1-[[2-[[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]-3-methylbutanoic acid?
The canonical SMILES for 2-[[1-[[2-[[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]-3-methylbutanoic acid is CC1=C(C(=O)C(N)=O)c2c(OC(C(=O)O)C(C)C)cccc2C1COc1ccccc1OCn1c(C)c(C(=O)C(N)=O)c2c(OC(C(=O)O)C(C)C)cccc21.
What is the InChIKey of 2-[[1-[[2-[[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]-3-methylbutanoic acid?
The InChIKey is XMFPHSUQQXHBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N3O12/c1-19(2)36(40(49)50)55-28-15-9-11-23-24(21(5)30(32(23)28)34(45)38(42)47)17-53-26-13-7-8-14-27(26)54-18-44-22(6)31(35(46)39(43)48)33-25(44)12-10-16-29(33)56-37(20(3)4)41(51)52/h7-16,19-20,24,36-37H,17-18H2,1-6H3,(H2,42,47)(H2,43,48)(H,49,50)(H,51,52).
What are the key properties of 2-[[1-[[2-[[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]-3-methylbutanoic acid?
2-[[1-[[2-[[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]-3-methylbutanoic acid has a molecular weight of 769.80 g/mol, XLogP of 4.63, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[2-[[4-(1-carboxy-2-methylpropoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]-3-methylbutanoic acid is sourced from PubChem (CID 58017199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).