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

C36H42ClF3N5O8S+ — CID 87397088

About (2S,4R)-1-[5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]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-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide (PubChem CID 87397088) has the molecular formula C36H42ClF3N5O8S+ and a molecular weight of 797.27 g/mol. Its IUPAC name is (2S,4R)-1-[5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]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-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
• PubChem CID: 87397088
• Molecular Formula: C36H42ClF3N5O8S+
• Molecular Weight: 797.27 g/mol
• Exact Mass: 796.24
• IUPAC Name: (2S,4R)-1-[5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
• SMILES: CNC(=O)[C@@H]1C[C@@H](O)C[N+]1(C)C1(c2cc(CN3CCN(C)CC3)ccc2OC)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC(F)(F)F)c2ccc(Cl)cc21
• InChI: InChI=1S/C36H41ClF3N5O8S/c1-41-33(47)29-18-24(46)21-45(29,3)35(27-16-22(6-10-30(27)52-5)20-43-14-12-42(2)13-15-43)26-17-23(37)7-9-28(26)44(34(35)48)54(49,50)32-11-8-25(51-4)19-31(32)53-36(38,39)40/h6-11,16-17,19,24,29,46H,12-15,18,20-21H2,1-5H3/p+1/t24-,29+,35?,45?/m1/s1
• InChIKey: XZVQADACCPRFMC-WLSHSIJGSA-O
• XLogP: 3.31
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	797.27
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(4-methylpiperazin-1-yl)methyl]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-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide (CID 87397088) is (2S,4R)-1-[5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]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-[(4-methylpiperazin-1-yl)methyl]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-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](O)C[N+]1(C)C1(c2cc(CN3CCN(C)CC3)ccc2OC)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC(F)(F)F)c2ccc(Cl)cc21.

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

The InChIKey is XZVQADACCPRFMC-WLSHSIJGSA-O. The full InChI is InChI=1S/C36H41ClF3N5O8S/c1-41-33(47)29-18-24(46)21-45(29,3)35(27-16-22(6-10-30(27)52-5)20-43-14-12-42(2)13-15-43)26-17-23(37)7-9-28(26)44(34(35)48)54(49,50)32-11-8-25(51-4)19-31(32)53-36(38,39)40/h6-11,16-17,19,24,29,46H,12-15,18,20-21H2,1-5H3/p+1/t24-,29+,35?,45?/m1/s1.

What are the key properties of (2S,4R)-1-[5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]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-[(4-methylpiperazin-1-yl)methyl]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 797.27 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[5-chloro-3-[2-methoxy-5-[(4-methylpiperazin-1-yl)methyl]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 87397088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).