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

C32H35ClF3N4O8S+ — CID 87396821

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

(2S,4R)-1-[5-chloro-3-[2-methoxy-5-(methylaminomethyl)phenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide (PubChem CID 87396821) has the molecular formula C32H35ClF3N4O8S+ and a molecular weight of 728.17 g/mol. Its IUPAC name is (2S,4R)-1-[5-chloro-3-[2-methoxy-5-(methylaminomethyl)phenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[5-chloro-3-[2-methoxy-5-(methylaminomethyl)phenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
• PubChem CID: 87396821
• Molecular Formula: C32H35ClF3N4O8S+
• Molecular Weight: 728.17 g/mol
• Exact Mass: 727.18
• IUPAC Name: (2S,4R)-1-[5-chloro-3-[2-methoxy-5-(methylaminomethyl)phenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
• SMILES: CNCc1ccc(OC)c(C2([N+]3(C)C[C@H](O)C[C@H]3C(=O)NC)C(=O)N(S(=O)(=O)c3ccc(OC)cc3OC(F)(F)F)c3ccc(Cl)cc32)c1
• InChI: InChI=1S/C32H34ClF3N4O8S/c1-37-16-18-6-10-26(47-5)23(12-18)31(40(3)17-20(41)14-25(40)29(42)38-2)22-13-19(33)7-9-24(22)39(30(31)43)49(44,45)28-11-8-21(46-4)15-27(28)48-32(34,35)36/h6-13,15,20,25,37,41H,14,16-17H2,1-5H3/p+1/t20-,25+,31?,40?/m1/s1
• InChIKey: ACRMENZBBAMWCN-LHWGKCLDSA-O
• XLogP: 3.28
• TPSA: 143.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	728.17
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[5-chloro-3-[2-methoxy-5-(methylaminomethyl)phenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide (CID 87396821) is (2S,4R)-1-[5-chloro-3-[2-methoxy-5-(methylaminomethyl)phenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[5-chloro-3-[2-methoxy-5-(methylaminomethyl)phenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide is CNCc1ccc(OC)c(C2([N+]3(C)C[C@H](O)C[C@H]3C(=O)NC)C(=O)N(S(=O)(=O)c3ccc(OC)cc3OC(F)(F)F)c3ccc(Cl)cc32)c1.

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

The InChIKey is ACRMENZBBAMWCN-LHWGKCLDSA-O. The full InChI is InChI=1S/C32H34ClF3N4O8S/c1-37-16-18-6-10-26(47-5)23(12-18)31(40(3)17-20(41)14-25(40)29(42)38-2)22-13-19(33)7-9-24(22)39(30(31)43)49(44,45)28-11-8-21(46-4)15-27(28)48-32(34,35)36/h6-13,15,20,25,37,41H,14,16-17H2,1-5H3/p+1/t20-,25+,31?,40?/m1/s1.

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

(2S,4R)-1-[5-chloro-3-[2-methoxy-5-(methylaminomethyl)phenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide has a molecular weight of 728.17 g/mol, XLogP of 3.28, 10 rotatable bonds, 3 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-(methylaminomethyl)phenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 87396821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).