2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxyacetic acid

C23H24N2O5 — CID 10223158

IUPAC2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxyacetic acid
SMILESCC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIInChI=1S/C23H24N2O5/c1-14(2)11-17-21(22(28)23(24)29)20-16(9-6-10-18(20)30-13-19(26)27)25(17)12-15-7-4-3-5-8-15/h3-10,14H,11-13H2,1-2H3,(H2,24,29)(H,26,27)
InChIKeyWCOSWMKQOOTINK-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.02
Rot. Bonds9

About 2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxyacetic acid

2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxyacetic acid (PubChem CID 10223158) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxyacetic acid
PubChem CID10223158
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxyacetic acid
SMILESCC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIInChI=1S/C23H24N2O5/c1-14(2)11-17-21(22(28)23(24)29)20-16(9-6-10-18(20)30-13-19(26)27)25(17)12-15-7-4-3-5-8-15/h3-10,14H,11-13H2,1-2H3,(H2,24,29)(H,26,27)
InChIKeyWCOSWMKQOOTINK-UHFFFAOYSA-N
XLogP3.02
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxyacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxyacetic acid (CID 10223158) is 2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxyacetic acid is CC(C)Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1.
What is the InChIKey of 2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxyacetic acid?
The InChIKey is WCOSWMKQOOTINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-14(2)11-17-21(22(28)23(24)29)20-16(9-6-10-18(20)30-13-19(26)27)25(17)12-15-7-4-3-5-8-15/h3-10,14H,11-13H2,1-2H3,(H2,24,29)(H,26,27).
What are the key properties of 2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxyacetic acid?
2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxyacetic acid has a molecular weight of 408.45 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-2-(2-methylpropyl)-3-oxamoylindol-4-yl]oxyacetic acid is sourced from PubChem (CID 10223158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).