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

C37H45ClF3N4O8S+ — CID 87397505

About (2S,4R)-1-[5-chloro-3-[5-[5-(dimethylamino)pentyl]-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-[5-(dimethylamino)pentyl]-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide (PubChem CID 87397505) has the molecular formula C37H45ClF3N4O8S+ and a molecular weight of 798.30 g/mol. Its IUPAC name is (2S,4R)-1-[5-chloro-3-[5-[5-(dimethylamino)pentyl]-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-[5-(dimethylamino)pentyl]-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
• PubChem CID: 87397505
• Molecular Formula: C37H45ClF3N4O8S+
• Molecular Weight: 798.30 g/mol
• Exact Mass: 797.26
• IUPAC Name: (2S,4R)-1-[5-chloro-3-[5-[5-(dimethylamino)pentyl]-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(CCCCCN(C)C)ccc2OC)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC(F)(F)F)c2ccc(Cl)cc21
• InChI: InChI=1S/C37H44ClF3N4O8S/c1-42-34(47)30-20-25(46)22-45(30,4)36(28-18-23(11-15-31(28)52-6)10-8-7-9-17-43(2)3)27-19-24(38)12-14-29(27)44(35(36)48)54(49,50)33-16-13-26(51-5)21-32(33)53-37(39,40)41/h11-16,18-19,21,25,30,46H,7-10,17,20,22H2,1-6H3/p+1/t25-,30+,36?,45?/m1/s1
• InChIKey: RWCUSSYFJWJRFV-OGKJWUPJSA-O
• XLogP: 4.84
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	798.30
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[5-chloro-3-[5-[5-(dimethylamino)pentyl]-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-[5-(dimethylamino)pentyl]-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide (CID 87397505) is (2S,4R)-1-[5-chloro-3-[5-[5-(dimethylamino)pentyl]-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-[5-(dimethylamino)pentyl]-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-[5-(dimethylamino)pentyl]-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(CCCCCN(C)C)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-[5-(dimethylamino)pentyl]-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 RWCUSSYFJWJRFV-OGKJWUPJSA-O. The full InChI is InChI=1S/C37H44ClF3N4O8S/c1-42-34(47)30-20-25(46)22-45(30,4)36(28-18-23(11-15-31(28)52-6)10-8-7-9-17-43(2)3)27-19-24(38)12-14-29(27)44(35(36)48)54(49,50)33-16-13-26(51-5)21-32(33)53-37(39,40)41/h11-16,18-19,21,25,30,46H,7-10,17,20,22H2,1-6H3/p+1/t25-,30+,36?,45?/m1/s1.

What are the key properties of (2S,4R)-1-[5-chloro-3-[5-[5-(dimethylamino)pentyl]-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-[5-(dimethylamino)pentyl]-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 798.30 g/mol, XLogP of 4.84, 14 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-[5-[5-(dimethylamino)pentyl]-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 87397505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).