methyl 2-[2-ethyl-1-oxamoyl-3-[(3-phenylphenyl)methyl]indolizin-8-yl]oxyacetate

C28H26N2O5 — CID 10624196

IUPACmethyl 2-[2-ethyl-1-oxamoyl-3-[(3-phenylphenyl)methyl]indolizin-8-yl]oxyacetate
SMILESCCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cccn2c1Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C28H26N2O5/c1-3-21-22(16-18-9-7-12-20(15-18)19-10-5-4-6-11-19)30-14-8-13-23(35-17-24(31)34-2)26(30)25(21)27(32)28(29)33/h4-15H,3,16-17H2,1-2H3,(H2,29,33)
InChIKeyWWUOKEDQEURPAW-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.98
Rot. Bonds9

About methyl 2-[2-ethyl-1-oxamoyl-3-[(3-phenylphenyl)methyl]indolizin-8-yl]oxyacetate

methyl 2-[2-ethyl-1-oxamoyl-3-[(3-phenylphenyl)methyl]indolizin-8-yl]oxyacetate (PubChem CID 10624196) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is methyl 2-[2-ethyl-1-oxamoyl-3-[(3-phenylphenyl)methyl]indolizin-8-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[2-ethyl-1-oxamoyl-3-[(3-phenylphenyl)methyl]indolizin-8-yl]oxyacetate
PubChem CID10624196
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Namemethyl 2-[2-ethyl-1-oxamoyl-3-[(3-phenylphenyl)methyl]indolizin-8-yl]oxyacetate
SMILESCCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cccn2c1Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C28H26N2O5/c1-3-21-22(16-18-9-7-12-20(15-18)19-10-5-4-6-11-19)30-14-8-13-23(35-17-24(31)34-2)26(30)25(21)27(32)28(29)33/h4-15H,3,16-17H2,1-2H3,(H2,29,33)
InChIKeyWWUOKEDQEURPAW-UHFFFAOYSA-N
XLogP3.98
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-ethyl-1-oxamoyl-3-[(3-phenylphenyl)methyl]indolizin-8-yl]oxyacetate?
The IUPAC name of methyl 2-[2-ethyl-1-oxamoyl-3-[(3-phenylphenyl)methyl]indolizin-8-yl]oxyacetate (CID 10624196) is methyl 2-[2-ethyl-1-oxamoyl-3-[(3-phenylphenyl)methyl]indolizin-8-yl]oxyacetate.
What is the SMILES notation for methyl 2-[2-ethyl-1-oxamoyl-3-[(3-phenylphenyl)methyl]indolizin-8-yl]oxyacetate?
The canonical SMILES for methyl 2-[2-ethyl-1-oxamoyl-3-[(3-phenylphenyl)methyl]indolizin-8-yl]oxyacetate is CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cccn2c1Cc1cccc(-c2ccccc2)c1.
What is the InChIKey of methyl 2-[2-ethyl-1-oxamoyl-3-[(3-phenylphenyl)methyl]indolizin-8-yl]oxyacetate?
The InChIKey is WWUOKEDQEURPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-3-21-22(16-18-9-7-12-20(15-18)19-10-5-4-6-11-19)30-14-8-13-23(35-17-24(31)34-2)26(30)25(21)27(32)28(29)33/h4-15H,3,16-17H2,1-2H3,(H2,29,33).
What are the key properties of methyl 2-[2-ethyl-1-oxamoyl-3-[(3-phenylphenyl)methyl]indolizin-8-yl]oxyacetate?
methyl 2-[2-ethyl-1-oxamoyl-3-[(3-phenylphenyl)methyl]indolizin-8-yl]oxyacetate has a molecular weight of 470.53 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-ethyl-1-oxamoyl-3-[(3-phenylphenyl)methyl]indolizin-8-yl]oxyacetate is sourced from PubChem (CID 10624196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).