ethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-fluoroacetate

C22H21FN2O5 — CID 59170400

IUPACethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-fluoroacetate
SMILESCCOC(=O)C(F)Oc1cccc2c1c(C(=O)C(N)=O)c(C)n2Cc1ccccc1
InChIInChI=1S/C22H21FN2O5/c1-3-29-22(28)20(23)30-16-11-7-10-15-18(16)17(19(26)21(24)27)13(2)25(15)12-14-8-5-4-6-9-14/h4-11,20H,3,12H2,1-2H3,(H2,24,27)
InChIKeyPOGZAHDVSNUCQM-UHFFFAOYSA-N
MW412.42 g/mol
LogP2.90
Rot. Bonds8

About ethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-fluoroacetate

ethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-fluoroacetate (PubChem CID 59170400) has the molecular formula C22H21FN2O5 and a molecular weight of 412.42 g/mol. Its IUPAC name is ethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-fluoroacetate
PubChem CID59170400
Molecular FormulaC22H21FN2O5
Molecular Weight412.42 g/mol
Exact Mass412.14
IUPAC Nameethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-fluoroacetate
SMILESCCOC(=O)C(F)Oc1cccc2c1c(C(=O)C(N)=O)c(C)n2Cc1ccccc1
InChIInChI=1S/C22H21FN2O5/c1-3-29-22(28)20(23)30-16-11-7-10-15-18(16)17(19(26)21(24)27)13(2)25(15)12-14-8-5-4-6-9-14/h4-11,20H,3,12H2,1-2H3,(H2,24,27)
InChIKeyPOGZAHDVSNUCQM-UHFFFAOYSA-N
XLogP2.90
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.90
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 ethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-fluoroacetate?
The IUPAC name of ethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-fluoroacetate (CID 59170400) is ethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-fluoroacetate?
The canonical SMILES for ethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-fluoroacetate is CCOC(=O)C(F)Oc1cccc2c1c(C(=O)C(N)=O)c(C)n2Cc1ccccc1.
What is the InChIKey of ethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-fluoroacetate?
The InChIKey is POGZAHDVSNUCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O5/c1-3-29-22(28)20(23)30-16-11-7-10-15-18(16)17(19(26)21(24)27)13(2)25(15)12-14-8-5-4-6-9-14/h4-11,20H,3,12H2,1-2H3,(H2,24,27).
What are the key properties of ethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-fluoroacetate?
ethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-fluoroacetate has a molecular weight of 412.42 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-fluoroacetate is sourced from PubChem (CID 59170400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).