1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,3-dimethylindol-2-one

C20H17F2N3O2 — CID 155212772

IUPAC1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,3-dimethylindol-2-one
SMILESCC1(C)C(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2)c2ccccc21
InChIInChI=1S/C20H17F2N3O2/c1-20(2)14-5-3-4-6-15(14)25(19(20)26)11-12-7-9-13(10-8-12)17-23-24-18(27-17)16(21)22/h3-10,16H,11H2,1-2H3
InChIKeyUCSCBBMMVFTWML-UHFFFAOYSA-N
MW369.37 g/mol
LogP4.50
Rot. Bonds4

About 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,3-dimethylindol-2-one

1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,3-dimethylindol-2-one (PubChem CID 155212772) has the molecular formula C20H17F2N3O2 and a molecular weight of 369.37 g/mol. Its IUPAC name is 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,3-dimethylindol-2-one.

Molecular Properties

Compound Name1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,3-dimethylindol-2-one
PubChem CID155212772
Molecular FormulaC20H17F2N3O2
Molecular Weight369.37 g/mol
Exact Mass369.13
IUPAC Name1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,3-dimethylindol-2-one
SMILESCC1(C)C(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2)c2ccccc21
InChIInChI=1S/C20H17F2N3O2/c1-20(2)14-5-3-4-6-15(14)25(19(20)26)11-12-7-9-13(10-8-12)17-23-24-18(27-17)16(21)22/h3-10,16H,11H2,1-2H3
InChIKeyUCSCBBMMVFTWML-UHFFFAOYSA-N
XLogP4.50
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,3-dimethylindol-2-one?
The IUPAC name of 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,3-dimethylindol-2-one (CID 155212772) is 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,3-dimethylindol-2-one.
What is the SMILES notation for 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,3-dimethylindol-2-one?
The canonical SMILES for 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,3-dimethylindol-2-one is CC1(C)C(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2)c2ccccc21.
What is the InChIKey of 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,3-dimethylindol-2-one?
The InChIKey is UCSCBBMMVFTWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O2/c1-20(2)14-5-3-4-6-15(14)25(19(20)26)11-12-7-9-13(10-8-12)17-23-24-18(27-17)16(21)22/h3-10,16H,11H2,1-2H3.
What are the key properties of 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,3-dimethylindol-2-one?
1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,3-dimethylindol-2-one has a molecular weight of 369.37 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,3-dimethylindol-2-one is sourced from PubChem (CID 155212772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).