1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid

C28H20F6N2O6S — CID 87400827

About 1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid

1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid (PubChem CID 87400827) has the molecular formula C28H20F6N2O6S and a molecular weight of 626.53 g/mol. Its IUPAC name is 1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
• PubChem CID: 87400827
• Molecular Formula: C28H20F6N2O6S
• Molecular Weight: 626.53 g/mol
• Exact Mass: 626.09
• IUPAC Name: 1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
• SMILES: Cc1oc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1COc1ccc(S(=O)(=O)N2c3ccccc3CC2C(=O)O)cc1
• InChI: InChI=1S/C28H20F6N2O6S/c1-15-22(35-25(42-15)17-10-18(27(29,30)31)13-19(11-17)28(32,33)34)14-41-20-6-8-21(9-7-20)43(39,40)36-23-5-3-2-4-16(23)12-24(36)26(37)38/h2-11,13,24H,12,14H2,1H3,(H,37,38)
• InChIKey: UNYGGAAXTFLRTK-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 109.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.53
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?

The IUPAC name of 1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid (CID 87400827) is 1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid.

What is the SMILES notation for 1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?

The canonical SMILES for 1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid is Cc1oc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1COc1ccc(S(=O)(=O)N2c3ccccc3CC2C(=O)O)cc1.

What is the InChIKey of 1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?

The InChIKey is UNYGGAAXTFLRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F6N2O6S/c1-15-22(35-25(42-15)17-10-18(27(29,30)31)13-19(11-17)28(32,33)34)14-41-20-6-8-21(9-7-20)43(39,40)36-23-5-3-2-4-16(23)12-24(36)26(37)38/h2-11,13,24H,12,14H2,1H3,(H,37,38).

What are the key properties of 1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?

1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 626.53 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 87400827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).