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

C34H37ClF3N4O8S+ — CID 87397467

About (2S,4R)-1-[5-chloro-3-[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]-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-[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide (PubChem CID 87397467) has the molecular formula C34H37ClF3N4O8S+ and a molecular weight of 754.20 g/mol. Its IUPAC name is (2S,4R)-1-[5-chloro-3-[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]-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-[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
• PubChem CID: 87397467
• Molecular Formula: C34H37ClF3N4O8S+
• Molecular Weight: 754.20 g/mol
• Exact Mass: 753.20
• IUPAC Name: (2S,4R)-1-[5-chloro-3-[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]-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(CNC3CC3)ccc2OC)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC(F)(F)F)c2ccc(Cl)cc21
• InChI: InChI=1S/C34H36ClF3N4O8S/c1-39-31(44)27-15-22(43)18-42(27,2)33(25-13-19(5-11-28(25)49-4)17-40-21-7-8-21)24-14-20(35)6-10-26(24)41(32(33)45)51(46,47)30-12-9-23(48-3)16-29(30)50-34(36,37)38/h5-6,9-14,16,21-22,27,40,43H,7-8,15,17-18H2,1-4H3/p+1/t22-,27+,33?,42?/m1/s1
• InChIKey: QMHBBJQQVJMMAI-IPRIGYLFSA-O
• XLogP: 3.81
• TPSA: 143.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	754.20
LogP ≤ 5	3.81
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-[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]-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-[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide (CID 87397467) is (2S,4R)-1-[5-chloro-3-[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]-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-[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]-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-[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]-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(CNC3CC3)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-[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide?

The InChIKey is QMHBBJQQVJMMAI-IPRIGYLFSA-O. The full InChI is InChI=1S/C34H36ClF3N4O8S/c1-39-31(44)27-15-22(43)18-42(27,2)33(25-13-19(5-11-28(25)49-4)17-40-21-7-8-21)24-14-20(35)6-10-26(24)41(32(33)45)51(46,47)30-12-9-23(48-3)16-29(30)50-34(36,37)38/h5-6,9-14,16,21-22,27,40,43H,7-8,15,17-18H2,1-4H3/p+1/t22-,27+,33?,42?/m1/s1.

What are the key properties of (2S,4R)-1-[5-chloro-3-[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]-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-[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]-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 754.20 g/mol, XLogP of 3.81, 11 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-[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]-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 87397467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).