2-[3-[(2-benzylphenyl)methyl]-2-ethyl-1-oxamoylindolizin-8-yl]oxyacetic acid

C28H26N2O5 — CID 10389981

IUPAC2-[3-[(2-benzylphenyl)methyl]-2-ethyl-1-oxamoylindolizin-8-yl]oxyacetic acid
SMILESCCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1Cc1ccccc1
InChIInChI=1S/C28H26N2O5/c1-2-21-22(16-20-12-7-6-11-19(20)15-18-9-4-3-5-10-18)30-14-8-13-23(35-17-24(31)32)26(30)25(21)27(33)28(29)34/h3-14H,2,15-17H2,1H3,(H2,29,34)(H,31,32)
InChIKeyLNIJDTKDAASOIT-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.81
Rot. Bonds10

About 2-[3-[(2-benzylphenyl)methyl]-2-ethyl-1-oxamoylindolizin-8-yl]oxyacetic acid

2-[3-[(2-benzylphenyl)methyl]-2-ethyl-1-oxamoylindolizin-8-yl]oxyacetic acid (PubChem CID 10389981) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-[3-[(2-benzylphenyl)methyl]-2-ethyl-1-oxamoylindolizin-8-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-[(2-benzylphenyl)methyl]-2-ethyl-1-oxamoylindolizin-8-yl]oxyacetic acid
PubChem CID10389981
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name2-[3-[(2-benzylphenyl)methyl]-2-ethyl-1-oxamoylindolizin-8-yl]oxyacetic acid
SMILESCCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1Cc1ccccc1
InChIInChI=1S/C28H26N2O5/c1-2-21-22(16-20-12-7-6-11-19(20)15-18-9-4-3-5-10-18)30-14-8-13-23(35-17-24(31)32)26(30)25(21)27(33)28(29)34/h3-14H,2,15-17H2,1H3,(H2,29,34)(H,31,32)
InChIKeyLNIJDTKDAASOIT-UHFFFAOYSA-N
XLogP3.81
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Varespladib
CID 155815
Varespladib Methyl
CID 9886917
Me-indoxam
CID 9803388
2-[2-Methyl-1-(naphthalen-1-ylmethyl)-3-oxamoyl-indol-4-yl]oxyethanoic acid
CID 9888132
Indoxam
CID 9911907
2-[[3-(2-amino-1,2-dioxoethyl)-2-methyl-1-(phenylmethyl)-1H-indol-4-yl]oxy]propanoic acid
CID 9800006
[1-Aminooxalyl-3-(3-chloro-benzyl)-2-ethyl-indolizin-8-yloxy]-acetic acid
CID 9801919
(1-Aminooxalyl-2-ethyl-3-naphthalen-1-ylmethyl-indolizin-8-yloxy)-acetic acid
CID 9802744
[[1-(1,2-Dioxo-2-aminoethyl)-2-ethyl-3-[3-(trifluoromethyl)benzyl]indolizin-8-yl]oxy]acetic acid
CID 9803692
[[3-(2-amino-1,2-dioxoethyl)-1-([1,1'-biphenyl]-2-ylmethyl)-2-cyclopropyl-1H-indol-4-yl]oxy]acetic acid
CID 9804663
[[3-(2-amino-1,2-dioxoethyl)-1-[(4-fluorophenyl)methyl]-2-methyl-1H-indol-4-yl]oxy]acetic acid
CID 9821429
[[3-(2-amino-1,2-dioxoethyl)-1-([1,1'-biphenyl]-4-ylmethyl)-2-methyl-1H-indol-4-yl]oxy]acetic acid
CID 9846179

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-benzylphenyl)methyl]-2-ethyl-1-oxamoylindolizin-8-yl]oxyacetic acid?
The IUPAC name of 2-[3-[(2-benzylphenyl)methyl]-2-ethyl-1-oxamoylindolizin-8-yl]oxyacetic acid (CID 10389981) is 2-[3-[(2-benzylphenyl)methyl]-2-ethyl-1-oxamoylindolizin-8-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-[(2-benzylphenyl)methyl]-2-ethyl-1-oxamoylindolizin-8-yl]oxyacetic acid?
The canonical SMILES for 2-[3-[(2-benzylphenyl)methyl]-2-ethyl-1-oxamoylindolizin-8-yl]oxyacetic acid is CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1Cc1ccccc1.
What is the InChIKey of 2-[3-[(2-benzylphenyl)methyl]-2-ethyl-1-oxamoylindolizin-8-yl]oxyacetic acid?
The InChIKey is LNIJDTKDAASOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-2-21-22(16-20-12-7-6-11-19(20)15-18-9-4-3-5-10-18)30-14-8-13-23(35-17-24(31)32)26(30)25(21)27(33)28(29)34/h3-14H,2,15-17H2,1H3,(H2,29,34)(H,31,32).
What are the key properties of 2-[3-[(2-benzylphenyl)methyl]-2-ethyl-1-oxamoylindolizin-8-yl]oxyacetic acid?
2-[3-[(2-benzylphenyl)methyl]-2-ethyl-1-oxamoylindolizin-8-yl]oxyacetic acid has a molecular weight of 470.53 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-benzylphenyl)methyl]-2-ethyl-1-oxamoylindolizin-8-yl]oxyacetic acid is sourced from PubChem (CID 10389981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).