3-[4-[[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one

C25H20F3N3O4S — CID 135890410

IUPAC3-[4-[[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCC1(C)CN(S(=O)(=O)c2ccc(-c3noc(=O)[nH]3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C25H20F3N3O4S/c1-24(2)14-31(36(33,34)19-10-5-16(6-11-19)22-29-23(32)35-30-22)21-12-7-17(13-20(21)24)15-3-8-18(9-4-15)25(26,27)28/h3-13H,14H2,1-2H3,(H,29,30,32)
InChIKeyDOBRELGWVQPABS-UHFFFAOYSA-N
MW515.51 g/mol
LogP5.20
Rot. Bonds4

About 3-[4-[[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[4-[[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135890410) has the molecular formula C25H20F3N3O4S and a molecular weight of 515.51 g/mol. Its IUPAC name is 3-[4-[[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-[[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135890410
Molecular FormulaC25H20F3N3O4S
Molecular Weight515.51 g/mol
Exact Mass515.11
IUPAC Name3-[4-[[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCC1(C)CN(S(=O)(=O)c2ccc(-c3noc(=O)[nH]3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C25H20F3N3O4S/c1-24(2)14-31(36(33,34)19-10-5-16(6-11-19)22-29-23(32)35-30-22)21-12-7-17(13-20(21)24)15-3-8-18(9-4-15)25(26,27)28/h3-13H,14H2,1-2H3,(H,29,30,32)
InChIKeyDOBRELGWVQPABS-UHFFFAOYSA-N
XLogP5.20
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.51
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-[[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 135890410) is 3-[4-[[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-[[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-[[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one is CC1(C)CN(S(=O)(=O)c2ccc(-c3noc(=O)[nH]3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc21.
What is the InChIKey of 3-[4-[[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is DOBRELGWVQPABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O4S/c1-24(2)14-31(36(33,34)19-10-5-16(6-11-19)22-29-23(32)35-30-22)21-12-7-17(13-20(21)24)15-3-8-18(9-4-15)25(26,27)28/h3-13H,14H2,1-2H3,(H,29,30,32).
What are the key properties of 3-[4-[[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[4-[[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 515.51 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indol-1-yl]sulfonyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135890410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).