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

C21H18F3N3O4 — CID 16657121

IUPAC2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3,3,3-trifluoropropanamide
SMILESCc1c(C(=O)C(N)=O)c2c(OC(C(N)=O)C(F)(F)F)cccc2n1Cc1ccccc1
InChIInChI=1S/C21H18F3N3O4/c1-11-15(17(28)19(25)29)16-13(27(11)10-12-6-3-2-4-7-12)8-5-9-14(16)31-18(20(26)30)21(22,23)24/h2-9,18H,10H2,1H3,(H2,25,29)(H2,26,30)
InChIKeyWOTJPZOAEDAXCS-UHFFFAOYSA-N
MW433.39 g/mol
LogP2.46
Rot. Bonds7

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

2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3,3,3-trifluoropropanamide (PubChem CID 16657121) has the molecular formula C21H18F3N3O4 and a molecular weight of 433.39 g/mol. Its IUPAC name is 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3,3,3-trifluoropropanamide.

Molecular Properties

Compound Name2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3,3,3-trifluoropropanamide
PubChem CID16657121
Molecular FormulaC21H18F3N3O4
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC Name2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3,3,3-trifluoropropanamide
SMILESCc1c(C(=O)C(N)=O)c2c(OC(C(N)=O)C(F)(F)F)cccc2n1Cc1ccccc1
InChIInChI=1S/C21H18F3N3O4/c1-11-15(17(28)19(25)29)16-13(27(11)10-12-6-3-2-4-7-12)8-5-9-14(16)31-18(20(26)30)21(22,23)24/h2-9,18H,10H2,1H3,(H2,25,29)(H2,26,30)
InChIKeyWOTJPZOAEDAXCS-UHFFFAOYSA-N
XLogP2.46
TPSA117.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 52.46
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-3,3,3-trifluoropropanamide?
The IUPAC name of 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3,3,3-trifluoropropanamide (CID 16657121) is 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3,3,3-trifluoropropanamide.
What is the SMILES notation for 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3,3,3-trifluoropropanamide?
The canonical SMILES for 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3,3,3-trifluoropropanamide is Cc1c(C(=O)C(N)=O)c2c(OC(C(N)=O)C(F)(F)F)cccc2n1Cc1ccccc1.
What is the InChIKey of 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3,3,3-trifluoropropanamide?
The InChIKey is WOTJPZOAEDAXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4/c1-11-15(17(28)19(25)29)16-13(27(11)10-12-6-3-2-4-7-12)8-5-9-14(16)31-18(20(26)30)21(22,23)24/h2-9,18H,10H2,1H3,(H2,25,29)(H2,26,30).
What are the key properties of 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3,3,3-trifluoropropanamide?
2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-3,3,3-trifluoropropanamide has a molecular weight of 433.39 g/mol, XLogP of 2.46, 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-3,3,3-trifluoropropanamide is sourced from PubChem (CID 16657121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).