[(2R)-1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]phenyl]sulfonyl-2,3-dihydroindol-2-yl] hydrogen carbonate

C28H20F6N2O6S2 — CID 87809981

About [(2R)-1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]phenyl]sulfonyl-2,3-dihydroindol-2-yl] hydrogen carbonate

[(2R)-1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]phenyl]sulfonyl-2,3-dihydroindol-2-yl] hydrogen carbonate (PubChem CID 87809981) has the molecular formula C28H20F6N2O6S2 and a molecular weight of 658.60 g/mol. Its IUPAC name is [(2R)-1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]phenyl]sulfonyl-2,3-dihydroindol-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(2R)-1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]phenyl]sulfonyl-2,3-dihydroindol-2-yl] hydrogen carbonate
• PubChem CID: 87809981
• Molecular Formula: C28H20F6N2O6S2
• Molecular Weight: 658.60 g/mol
• Exact Mass: 658.07
• IUPAC Name: [(2R)-1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]phenyl]sulfonyl-2,3-dihydroindol-2-yl] hydrogen carbonate
• SMILES: Cc1oc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1CSc1ccc(S(=O)(=O)N2c3ccccc3C[C@H]2OC(=O)O)cc1
• InChI: InChI=1S/C28H20F6N2O6S2/c1-15-22(35-25(41-15)17-10-18(27(29,30)31)13-19(11-17)28(32,33)34)14-43-20-6-8-21(9-7-20)44(39,40)36-23-5-3-2-4-16(23)12-24(36)42-26(37)38/h2-11,13,24H,12,14H2,1H3,(H,37,38)/t24-/m1/s1
• InChIKey: INDDKMKKCOCBTP-XMMPIXPASA-N
• XLogP: 7.75
• TPSA: 109.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.60
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]phenyl]sulfonyl-2,3-dihydroindol-2-yl] hydrogen carbonate?

The IUPAC name of [(2R)-1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]phenyl]sulfonyl-2,3-dihydroindol-2-yl] hydrogen carbonate (CID 87809981) is [(2R)-1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]phenyl]sulfonyl-2,3-dihydroindol-2-yl] hydrogen carbonate.

What is the SMILES notation for [(2R)-1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]phenyl]sulfonyl-2,3-dihydroindol-2-yl] hydrogen carbonate?

The canonical SMILES for [(2R)-1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]phenyl]sulfonyl-2,3-dihydroindol-2-yl] hydrogen carbonate is Cc1oc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1CSc1ccc(S(=O)(=O)N2c3ccccc3C[C@H]2OC(=O)O)cc1.

What is the InChIKey of [(2R)-1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]phenyl]sulfonyl-2,3-dihydroindol-2-yl] hydrogen carbonate?

The InChIKey is INDDKMKKCOCBTP-XMMPIXPASA-N. The full InChI is InChI=1S/C28H20F6N2O6S2/c1-15-22(35-25(41-15)17-10-18(27(29,30)31)13-19(11-17)28(32,33)34)14-43-20-6-8-21(9-7-20)44(39,40)36-23-5-3-2-4-16(23)12-24(36)42-26(37)38/h2-11,13,24H,12,14H2,1H3,(H,37,38)/t24-/m1/s1.

What are the key properties of [(2R)-1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]phenyl]sulfonyl-2,3-dihydroindol-2-yl] hydrogen carbonate?

[(2R)-1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]phenyl]sulfonyl-2,3-dihydroindol-2-yl] hydrogen carbonate has a molecular weight of 658.60 g/mol, XLogP of 7.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]phenyl]sulfonyl-2,3-dihydroindol-2-yl] hydrogen carbonate is sourced from PubChem (CID 87809981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).