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

C30H31ClF3N4O9S+ — CID 87396243

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

(2S,4R)-1-[5-chloro-1-[3,4-dimethoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide (PubChem CID 87396243) has the molecular formula C30H31ClF3N4O9S+ and a molecular weight of 716.11 g/mol. Its IUPAC name is (2S,4R)-1-[5-chloro-1-[3,4-dimethoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[5-chloro-1-[3,4-dimethoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
• PubChem CID: 87396243
• Molecular Formula: C30H31ClF3N4O9S+
• Molecular Weight: 716.11 g/mol
• Exact Mass: 715.14
• IUPAC Name: (2S,4R)-1-[5-chloro-1-[3,4-dimethoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-(2-methoxy-3-pyridinyl)-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(c2cccnc2OC)C(=O)N(S(=O)(=O)c2ccc(OC)c(OC)c2OC(F)(F)F)c2ccc(Cl)cc21
• InChI: InChI=1S/C30H30ClF3N4O9S/c1-35-26(40)21-14-17(39)15-38(21,2)29(18-7-6-12-36-27(18)46-5)19-13-16(31)8-9-20(19)37(28(29)41)48(42,43)23-11-10-22(44-3)24(45-4)25(23)47-30(32,33)34/h6-13,17,21,39H,14-15H2,1-5H3/p+1/t17-,21+,29?,38?/m1/s1
• InChIKey: GPDRJSKMZGPUKO-LHRKHDGUSA-O
• XLogP: 2.96
• TPSA: 153.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.11
LogP ≤ 5	2.96
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-1-[3,4-dimethoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide?

The IUPAC name of (2S,4R)-1-[5-chloro-1-[3,4-dimethoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide (CID 87396243) is (2S,4R)-1-[5-chloro-1-[3,4-dimethoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[5-chloro-1-[3,4-dimethoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-(2-methoxy-3-pyridinyl)-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(c2cccnc2OC)C(=O)N(S(=O)(=O)c2ccc(OC)c(OC)c2OC(F)(F)F)c2ccc(Cl)cc21.

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

The InChIKey is GPDRJSKMZGPUKO-LHRKHDGUSA-O. The full InChI is InChI=1S/C30H30ClF3N4O9S/c1-35-26(40)21-14-17(39)15-38(21,2)29(18-7-6-12-36-27(18)46-5)19-13-16(31)8-9-20(19)37(28(29)41)48(42,43)23-11-10-22(44-3)24(45-4)25(23)47-30(32,33)34/h6-13,17,21,39H,14-15H2,1-5H3/p+1/t17-,21+,29?,38?/m1/s1.

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

(2S,4R)-1-[5-chloro-1-[3,4-dimethoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide has a molecular weight of 716.11 g/mol, XLogP of 2.96, 9 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-1-[3,4-dimethoxy-2-(trifluoromethoxy)phenyl]sulfonyl-3-(2-methoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 87396243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).