2-[[5-oxamoyl-1-phenyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indolizin-6-yl]oxy]acetic acid

C23H18F3N3O6 — CID 20632913

IUPAC2-[[5-oxamoyl-1-phenyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indolizin-6-yl]oxy]acetic acid
SMILESNC(=O)C(=O)c1c2c(n3cccc(OCC(=O)O)c13)C(c1ccccc1)N(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C23H18F3N3O6/c24-23(25,26)22(34)29-10-8-13-16(20(32)21(27)33)19-14(35-11-15(30)31)7-4-9-28(19)18(13)17(29)12-5-2-1-3-6-12/h1-7,9,17H,8,10-11H2,(H2,27,33)(H,30,31)
InChIKeyMOHKQFFGJQILMV-UHFFFAOYSA-N
MW489.41 g/mol
LogP2.11
Rot. Bonds6

About 2-[[5-oxamoyl-1-phenyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indolizin-6-yl]oxy]acetic acid

2-[[5-oxamoyl-1-phenyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indolizin-6-yl]oxy]acetic acid (PubChem CID 20632913) has the molecular formula C23H18F3N3O6 and a molecular weight of 489.41 g/mol. Its IUPAC name is 2-[[5-oxamoyl-1-phenyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indolizin-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-oxamoyl-1-phenyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indolizin-6-yl]oxy]acetic acid
PubChem CID20632913
Molecular FormulaC23H18F3N3O6
Molecular Weight489.41 g/mol
Exact Mass489.11
IUPAC Name2-[[5-oxamoyl-1-phenyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indolizin-6-yl]oxy]acetic acid
SMILESNC(=O)C(=O)c1c2c(n3cccc(OCC(=O)O)c13)C(c1ccccc1)N(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C23H18F3N3O6/c24-23(25,26)22(34)29-10-8-13-16(20(32)21(27)33)19-14(35-11-15(30)31)7-4-9-28(19)18(13)17(29)12-5-2-1-3-6-12/h1-7,9,17H,8,10-11H2,(H2,27,33)(H,30,31)
InChIKeyMOHKQFFGJQILMV-UHFFFAOYSA-N
XLogP2.11
TPSA131.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 52.11
H-Bond Donors ≤ 52
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 2-[[5-oxamoyl-1-phenyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indolizin-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-oxamoyl-1-phenyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indolizin-6-yl]oxy]acetic acid (CID 20632913) is 2-[[5-oxamoyl-1-phenyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indolizin-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-oxamoyl-1-phenyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indolizin-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-oxamoyl-1-phenyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indolizin-6-yl]oxy]acetic acid is NC(=O)C(=O)c1c2c(n3cccc(OCC(=O)O)c13)C(c1ccccc1)N(C(=O)C(F)(F)F)CC2.
What is the InChIKey of 2-[[5-oxamoyl-1-phenyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indolizin-6-yl]oxy]acetic acid?
The InChIKey is MOHKQFFGJQILMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O6/c24-23(25,26)22(34)29-10-8-13-16(20(32)21(27)33)19-14(35-11-15(30)31)7-4-9-28(19)18(13)17(29)12-5-2-1-3-6-12/h1-7,9,17H,8,10-11H2,(H2,27,33)(H,30,31).
What are the key properties of 2-[[5-oxamoyl-1-phenyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indolizin-6-yl]oxy]acetic acid?
2-[[5-oxamoyl-1-phenyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indolizin-6-yl]oxy]acetic acid has a molecular weight of 489.41 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-oxamoyl-1-phenyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-pyrido[4,3-b]indolizin-6-yl]oxy]acetic acid is sourced from PubChem (CID 20632913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).