3-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-7-yl]oxypropanoic acid

C28H26N2O5 — CID 10576315

IUPAC3-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-7-yl]oxypropanoic acid
SMILESCCc1c(C(=O)C(N)=O)c2cc(OCCC(=O)O)ccn2c1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C28H26N2O5/c1-2-21-23(16-19-10-6-7-11-22(19)18-8-4-3-5-9-18)30-14-12-20(35-15-13-25(31)32)17-24(30)26(21)27(33)28(29)34/h3-12,14,17H,2,13,15-16H2,1H3,(H2,29,34)(H,31,32)
InChIKeyNHAAMMHRYGBJBY-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.28
Rot. Bonds10

About 3-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-7-yl]oxypropanoic acid

3-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-7-yl]oxypropanoic acid (PubChem CID 10576315) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is 3-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-7-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-7-yl]oxypropanoic acid
PubChem CID10576315
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name3-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-7-yl]oxypropanoic acid
SMILESCCc1c(C(=O)C(N)=O)c2cc(OCCC(=O)O)ccn2c1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C28H26N2O5/c1-2-21-23(16-19-10-6-7-11-22(19)18-8-4-3-5-9-18)30-14-12-20(35-15-13-25(31)32)17-24(30)26(21)27(33)28(29)34/h3-12,14,17H,2,13,15-16H2,1H3,(H2,29,34)(H,31,32)
InChIKeyNHAAMMHRYGBJBY-UHFFFAOYSA-N
XLogP4.28
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 ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-7-yl]oxypropanoic acid?
The IUPAC name of 3-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-7-yl]oxypropanoic acid (CID 10576315) is 3-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-7-yl]oxypropanoic acid.
What is the SMILES notation for 3-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-7-yl]oxypropanoic acid?
The canonical SMILES for 3-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-7-yl]oxypropanoic acid is CCc1c(C(=O)C(N)=O)c2cc(OCCC(=O)O)ccn2c1Cc1ccccc1-c1ccccc1.
What is the InChIKey of 3-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-7-yl]oxypropanoic acid?
The InChIKey is NHAAMMHRYGBJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-2-21-23(16-19-10-6-7-11-22(19)18-8-4-3-5-9-18)30-14-12-20(35-15-13-25(31)32)17-24(30)26(21)27(33)28(29)34/h3-12,14,17H,2,13,15-16H2,1H3,(H2,29,34)(H,31,32).
What are the key properties of 3-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-7-yl]oxypropanoic acid?
3-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-7-yl]oxypropanoic acid has a molecular weight of 470.53 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-7-yl]oxypropanoic acid is sourced from PubChem (CID 10576315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).