(2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid

C30H28ClF3N2O9S — CID 67428038

About (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid

(2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 67428038) has the molecular formula C30H28ClF3N2O9S and a molecular weight of 685.07 g/mol. Its IUPAC name is (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid
• PubChem CID: 67428038
• Molecular Formula: C30H28ClF3N2O9S
• Molecular Weight: 685.07 g/mol
• Exact Mass: 684.12
• IUPAC Name: (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid
• SMILES: COc1ccc(S(=O)(=O)N2C(=O)C(c3cc(C)ccc3OC)(N3C[C@H](O)C[C@@]3(C)C(=O)O)c3cc(Cl)ccc32)c(OC(F)(F)F)c1
• InChI: InChI=1S/C30H28ClF3N2O9S/c1-16-5-9-23(44-4)21(11-16)29(35-15-18(37)14-28(35,2)27(39)40)20-12-17(31)6-8-22(20)36(26(29)38)46(41,42)25-10-7-19(43-3)13-24(25)45-30(32,33)34/h5-13,18,37H,14-15H2,1-4H3,(H,39,40)/t18-,28+,29?/m1/s1
• InChIKey: CHYFLDJNOLNSAJ-BXYSXWNFSA-N
• XLogP: 4.45
• TPSA: 142.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.07
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid (CID 67428038) is (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid is COc1ccc(S(=O)(=O)N2C(=O)C(c3cc(C)ccc3OC)(N3C[C@H](O)C[C@@]3(C)C(=O)O)c3cc(Cl)ccc32)c(OC(F)(F)F)c1.

What is the InChIKey of (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid?

The InChIKey is CHYFLDJNOLNSAJ-BXYSXWNFSA-N. The full InChI is InChI=1S/C30H28ClF3N2O9S/c1-16-5-9-23(44-4)21(11-16)29(35-15-18(37)14-28(35,2)27(39)40)20-12-17(31)6-8-22(20)36(26(29)38)46(41,42)25-10-7-19(43-3)13-24(25)45-30(32,33)34/h5-13,18,37H,14-15H2,1-4H3,(H,39,40)/t18-,28+,29?/m1/s1.

What are the key properties of (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid?

(2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 685.07 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[5-chloro-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67428038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).