1-[1-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-4,6-difluoroindol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one

C28H23F2N3O4S — CID 157261295

IUPAC1-[1-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-4,6-difluoroindol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one
SMILESCc1noc(C)c1-c1cccc(Cn2cc(S(=O)(=O)CC(=O)Cc3ccccn3)c3c(F)cc(F)cc32)c1
InChIInChI=1S/C28H23F2N3O4S/c1-17-27(18(2)37-32-17)20-7-5-6-19(10-20)14-33-15-26(28-24(30)11-21(29)12-25(28)33)38(35,36)16-23(34)13-22-8-3-4-9-31-22/h3-12,15H,13-14,16H2,1-2H3
InChIKeyNJDPWILBFHSCSD-UHFFFAOYSA-N
MW535.57 g/mol
LogP5.22
Rot. Bonds8

About 1-[1-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-4,6-difluoroindol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one

1-[1-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-4,6-difluoroindol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one (PubChem CID 157261295) has the molecular formula C28H23F2N3O4S and a molecular weight of 535.57 g/mol. Its IUPAC name is 1-[1-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-4,6-difluoroindol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one.

Molecular Properties

Compound Name1-[1-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-4,6-difluoroindol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one
PubChem CID157261295
Molecular FormulaC28H23F2N3O4S
Molecular Weight535.57 g/mol
Exact Mass535.14
IUPAC Name1-[1-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-4,6-difluoroindol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one
SMILESCc1noc(C)c1-c1cccc(Cn2cc(S(=O)(=O)CC(=O)Cc3ccccn3)c3c(F)cc(F)cc32)c1
InChIInChI=1S/C28H23F2N3O4S/c1-17-27(18(2)37-32-17)20-7-5-6-19(10-20)14-33-15-26(28-24(30)11-21(29)12-25(28)33)38(35,36)16-23(34)13-22-8-3-4-9-31-22/h3-12,15H,13-14,16H2,1-2H3
InChIKeyNJDPWILBFHSCSD-UHFFFAOYSA-N
XLogP5.22
TPSA95.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[1-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-4,6-difluoroindol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one with MolForge

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Related Compounds

CID 46879999
CID 46879999
CID 46879998
CID 46879998
CID 118196371
CID 118196371
CID 118196399
CID 118196399
CID 137529538
CID 137529538
CID 137529610
CID 137529610
CID 137529611
CID 137529611
CID 137529539
CID 137529539
CID 90375163
CID 90375163
CID 90375297
CID 90375297
CID 90375333
CID 90375333
CID 118196574
CID 118196574

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-4,6-difluoroindol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one?
The IUPAC name of 1-[1-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-4,6-difluoroindol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one (CID 157261295) is 1-[1-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-4,6-difluoroindol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one.
What is the SMILES notation for 1-[1-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-4,6-difluoroindol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one?
The canonical SMILES for 1-[1-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-4,6-difluoroindol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one is Cc1noc(C)c1-c1cccc(Cn2cc(S(=O)(=O)CC(=O)Cc3ccccn3)c3c(F)cc(F)cc32)c1.
What is the InChIKey of 1-[1-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-4,6-difluoroindol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one?
The InChIKey is NJDPWILBFHSCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N3O4S/c1-17-27(18(2)37-32-17)20-7-5-6-19(10-20)14-33-15-26(28-24(30)11-21(29)12-25(28)33)38(35,36)16-23(34)13-22-8-3-4-9-31-22/h3-12,15H,13-14,16H2,1-2H3.
What are the key properties of 1-[1-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-4,6-difluoroindol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one?
1-[1-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-4,6-difluoroindol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one has a molecular weight of 535.57 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]-4,6-difluoroindol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one is sourced from PubChem (CID 157261295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).