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

C20H17F2N3O4 — CID 16657120

IUPAC2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide
SMILESCc1c(C(=O)C(N)=O)c2c(OC(F)(F)C(N)=O)cccc2n1Cc1ccccc1
InChIInChI=1S/C20H17F2N3O4/c1-11-15(17(26)18(23)27)16-13(25(11)10-12-6-3-2-4-7-12)8-5-9-14(16)29-20(21,22)19(24)28/h2-9H,10H2,1H3,(H2,23,27)(H2,24,28)
InChIKeyLWBLNELQIIEPBE-UHFFFAOYSA-N
MW401.37 g/mol
LogP2.12
Rot. Bonds7

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

2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide (PubChem CID 16657120) has the molecular formula C20H17F2N3O4 and a molecular weight of 401.37 g/mol. Its IUPAC name is 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide.

Molecular Properties

Compound Name2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide
PubChem CID16657120
Molecular FormulaC20H17F2N3O4
Molecular Weight401.37 g/mol
Exact Mass401.12
IUPAC Name2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide
SMILESCc1c(C(=O)C(N)=O)c2c(OC(F)(F)C(N)=O)cccc2n1Cc1ccccc1
InChIInChI=1S/C20H17F2N3O4/c1-11-15(17(26)18(23)27)16-13(25(11)10-12-6-3-2-4-7-12)8-5-9-14(16)29-20(21,22)19(24)28/h2-9H,10H2,1H3,(H2,23,27)(H2,24,28)
InChIKeyLWBLNELQIIEPBE-UHFFFAOYSA-N
XLogP2.12
TPSA117.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 52.12
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-2,2-difluoroacetamide?
The IUPAC name of 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide (CID 16657120) is 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide.
What is the SMILES notation for 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide?
The canonical SMILES for 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide is Cc1c(C(=O)C(N)=O)c2c(OC(F)(F)C(N)=O)cccc2n1Cc1ccccc1.
What is the InChIKey of 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide?
The InChIKey is LWBLNELQIIEPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O4/c1-11-15(17(26)18(23)27)16-13(25(11)10-12-6-3-2-4-7-12)8-5-9-14(16)29-20(21,22)19(24)28/h2-9H,10H2,1H3,(H2,23,27)(H2,24,28).
What are the key properties of 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide?
2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide has a molecular weight of 401.37 g/mol, XLogP of 2.12, 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-2,2-difluoroacetamide is sourced from PubChem (CID 16657120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).