2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,3,3,3-tetrafluoropropanamide

C21H17F4N3O4 — CID 16657183

IUPAC2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,3,3,3-tetrafluoropropanamide
SMILESCc1c(C(=O)C(N)=O)c2c(OC(F)(C(N)=O)C(F)(F)F)cccc2n1Cc1ccccc1
InChIInChI=1S/C21H17F4N3O4/c1-11-15(17(29)18(26)30)16-13(28(11)10-12-6-3-2-4-7-12)8-5-9-14(16)32-20(22,19(27)31)21(23,24)25/h2-9H,10H2,1H3,(H2,26,30)(H2,27,31)
InChIKeyJFEJVWMOWTUBRY-UHFFFAOYSA-N
MW451.38 g/mol
LogP2.76
Rot. Bonds7

About 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,3,3,3-tetrafluoropropanamide

2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,3,3,3-tetrafluoropropanamide (PubChem CID 16657183) has the molecular formula C21H17F4N3O4 and a molecular weight of 451.38 g/mol. Its IUPAC name is 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,3,3,3-tetrafluoropropanamide.

Molecular Properties

Compound Name2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,3,3,3-tetrafluoropropanamide
PubChem CID16657183
Molecular FormulaC21H17F4N3O4
Molecular Weight451.38 g/mol
Exact Mass451.12
IUPAC Name2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,3,3,3-tetrafluoropropanamide
SMILESCc1c(C(=O)C(N)=O)c2c(OC(F)(C(N)=O)C(F)(F)F)cccc2n1Cc1ccccc1
InChIInChI=1S/C21H17F4N3O4/c1-11-15(17(29)18(26)30)16-13(28(11)10-12-6-3-2-4-7-12)8-5-9-14(16)32-20(22,19(27)31)21(23,24)25/h2-9H,10H2,1H3,(H2,26,30)(H2,27,31)
InChIKeyJFEJVWMOWTUBRY-UHFFFAOYSA-N
XLogP2.76
TPSA117.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 52.76
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 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,3,3,3-tetrafluoropropanamide?
The IUPAC name of 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,3,3,3-tetrafluoropropanamide (CID 16657183) is 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,3,3,3-tetrafluoropropanamide.
What is the SMILES notation for 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,3,3,3-tetrafluoropropanamide?
The canonical SMILES for 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,3,3,3-tetrafluoropropanamide is Cc1c(C(=O)C(N)=O)c2c(OC(F)(C(N)=O)C(F)(F)F)cccc2n1Cc1ccccc1.
What is the InChIKey of 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,3,3,3-tetrafluoropropanamide?
The InChIKey is JFEJVWMOWTUBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O4/c1-11-15(17(29)18(26)30)16-13(28(11)10-12-6-3-2-4-7-12)8-5-9-14(16)32-20(22,19(27)31)21(23,24)25/h2-9H,10H2,1H3,(H2,26,30)(H2,27,31).
What are the key properties of 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,3,3,3-tetrafluoropropanamide?
2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,3,3,3-tetrafluoropropanamide has a molecular weight of 451.38 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,3,3,3-tetrafluoropropanamide is sourced from PubChem (CID 16657183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).