3-[2-chloro-4-[[3,3-dimethyl-5-[6-(trifluoromethyl)-3-pyridinyl]-2H-indol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one

C24H18ClF3N4O3S — CID 136595128

About 3-[2-chloro-4-[[3,3-dimethyl-5-[6-(trifluoromethyl)-3-pyridinyl]-2H-indol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-chloro-4-[[3,3-dimethyl-5-[6-(trifluoromethyl)-3-pyridinyl]-2H-indol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136595128) has the molecular formula C24H18ClF3N4O3S and a molecular weight of 534.95 g/mol. Its IUPAC name is 3-[2-chloro-4-[[3,3-dimethyl-5-[6-(trifluoromethyl)-3-pyridinyl]-2H-indol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[2-chloro-4-[[3,3-dimethyl-5-[6-(trifluoromethyl)-3-pyridinyl]-2H-indol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 136595128
• Molecular Formula: C24H18ClF3N4O3S
• Molecular Weight: 534.95 g/mol
• Exact Mass: 534.07
• IUPAC Name: 3-[2-chloro-4-[[3,3-dimethyl-5-[6-(trifluoromethyl)-3-pyridinyl]-2H-indol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CC1(C)CN(S(=O)c2ccc(-c3noc(=O)[nH]3)c(Cl)c2)c2ccc(-c3ccc(C(F)(F)F)nc3)cc21
• InChI: InChI=1S/C24H18ClF3N4O3S/c1-23(2)12-32(36(34)15-5-6-16(18(25)10-15)21-30-22(33)35-31-21)19-7-3-13(9-17(19)23)14-4-8-20(29-11-14)24(26,27)28/h3-11H,12H2,1-2H3,(H,30,31,33)
• InChIKey: BMFLVTLLONVIDX-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 92.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.95
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[[3,3-dimethyl-5-[6-(trifluoromethyl)-3-pyridinyl]-2H-indol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[2-chloro-4-[[3,3-dimethyl-5-[6-(trifluoromethyl)-3-pyridinyl]-2H-indol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 136595128) is 3-[2-chloro-4-[[3,3-dimethyl-5-[6-(trifluoromethyl)-3-pyridinyl]-2H-indol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[2-chloro-4-[[3,3-dimethyl-5-[6-(trifluoromethyl)-3-pyridinyl]-2H-indol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[2-chloro-4-[[3,3-dimethyl-5-[6-(trifluoromethyl)-3-pyridinyl]-2H-indol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one is CC1(C)CN(S(=O)c2ccc(-c3noc(=O)[nH]3)c(Cl)c2)c2ccc(-c3ccc(C(F)(F)F)nc3)cc21.

What is the InChIKey of 3-[2-chloro-4-[[3,3-dimethyl-5-[6-(trifluoromethyl)-3-pyridinyl]-2H-indol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is BMFLVTLLONVIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N4O3S/c1-23(2)12-32(36(34)15-5-6-16(18(25)10-15)21-30-22(33)35-31-21)19-7-3-13(9-17(19)23)14-4-8-20(29-11-14)24(26,27)28/h3-11H,12H2,1-2H3,(H,30,31,33).

What are the key properties of 3-[2-chloro-4-[[3,3-dimethyl-5-[6-(trifluoromethyl)-3-pyridinyl]-2H-indol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

3-[2-chloro-4-[[3,3-dimethyl-5-[6-(trifluoromethyl)-3-pyridinyl]-2H-indol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 534.95 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-4-[[3,3-dimethyl-5-[6-(trifluoromethyl)-3-pyridinyl]-2H-indol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136595128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).