(2S,4R)-1-[5-chloro-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

C31H31ClF3N3O9S — CID 59867805

About (2S,4R)-1-[5-chloro-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

(2S,4R)-1-[5-chloro-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 59867805) has the molecular formula C31H31ClF3N3O9S and a molecular weight of 714.12 g/mol. Its IUPAC name is (2S,4R)-1-[5-chloro-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[5-chloro-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
• PubChem CID: 59867805
• Molecular Formula: C31H31ClF3N3O9S
• Molecular Weight: 714.12 g/mol
• Exact Mass: 713.14
• IUPAC Name: (2S,4R)-1-[5-chloro-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N2C(=O)C(c3cccc(OC)c3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC(F)(F)F)c1
• InChI: InChI=1S/C31H31ClF3N3O9S/c1-36(2)28(40)23-14-18(39)16-37(23)30(20-7-6-8-24(45-4)27(20)46-5)21-13-17(32)9-11-22(21)38(29(30)41)48(42,43)26-12-10-19(44-3)15-25(26)47-31(33,34)35/h6-13,15,18,23,39H,14,16H2,1-5H3/t18-,23+,30?/m1/s1
• InChIKey: OSXKCHGPXKMBTD-LDHGLFKHSA-N
• XLogP: 3.77
• TPSA: 135.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.12
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[5-chloro-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[5-chloro-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (CID 59867805) is (2S,4R)-1-[5-chloro-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[5-chloro-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[5-chloro-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)N2C(=O)C(c3cccc(OC)c3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC(F)(F)F)c1.

What is the InChIKey of (2S,4R)-1-[5-chloro-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?

The InChIKey is OSXKCHGPXKMBTD-LDHGLFKHSA-N. The full InChI is InChI=1S/C31H31ClF3N3O9S/c1-36(2)28(40)23-14-18(39)16-37(23)30(20-7-6-8-24(45-4)27(20)46-5)21-13-17(32)9-11-22(21)38(29(30)41)48(42,43)26-12-10-19(44-3)15-25(26)47-31(33,34)35/h6-13,15,18,23,39H,14,16H2,1-5H3/t18-,23+,30?/m1/s1.

What are the key properties of (2S,4R)-1-[5-chloro-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?

(2S,4R)-1-[5-chloro-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 714.12 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[5-chloro-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59867805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).