(2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(2-propan-2-ylphenyl)indol-3-yl]-4-fluoro-N,1-dimethylpyrrolidin-1-ium-2-carboxamide

C32H36ClFN3O6S+ — CID 87678122

About (2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(2-propan-2-ylphenyl)indol-3-yl]-4-fluoro-N,1-dimethylpyrrolidin-1-ium-2-carboxamide

(2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(2-propan-2-ylphenyl)indol-3-yl]-4-fluoro-N,1-dimethylpyrrolidin-1-ium-2-carboxamide (PubChem CID 87678122) has the molecular formula C32H36ClFN3O6S+ and a molecular weight of 645.17 g/mol. Its IUPAC name is (2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(2-propan-2-ylphenyl)indol-3-yl]-4-fluoro-N,1-dimethylpyrrolidin-1-ium-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(2-propan-2-ylphenyl)indol-3-yl]-4-fluoro-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
• PubChem CID: 87678122
• Molecular Formula: C32H36ClFN3O6S+
• Molecular Weight: 645.17 g/mol
• Exact Mass: 644.20
• IUPAC Name: (2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(2-propan-2-ylphenyl)indol-3-yl]-4-fluoro-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
• SMILES: CNC(=O)[C@@H]1C[C@@H](F)C[N+]1(C)C1(c2ccccc2C(C)C)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(Cl)cc21
• InChI: InChI=1S/C32H35ClFN3O6S/c1-19(2)23-9-7-8-10-24(23)32(37(4)18-21(34)16-27(37)30(38)35-3)25-15-20(33)11-13-26(25)36(31(32)39)44(40,41)29-14-12-22(42-5)17-28(29)43-6/h7-15,17,19,21,27H,16,18H2,1-6H3/p+1/t21-,27+,32?,37?/m1/s1
• InChIKey: KFDAROCGCREPDA-HYBKDIDCSA-O
• XLogP: 4.76
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.17
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(2-propan-2-ylphenyl)indol-3-yl]-4-fluoro-N,1-dimethylpyrrolidin-1-ium-2-carboxamide?

The IUPAC name of (2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(2-propan-2-ylphenyl)indol-3-yl]-4-fluoro-N,1-dimethylpyrrolidin-1-ium-2-carboxamide (CID 87678122) is (2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(2-propan-2-ylphenyl)indol-3-yl]-4-fluoro-N,1-dimethylpyrrolidin-1-ium-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(2-propan-2-ylphenyl)indol-3-yl]-4-fluoro-N,1-dimethylpyrrolidin-1-ium-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(2-propan-2-ylphenyl)indol-3-yl]-4-fluoro-N,1-dimethylpyrrolidin-1-ium-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](F)C[N+]1(C)C1(c2ccccc2C(C)C)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(Cl)cc21.

What is the InChIKey of (2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(2-propan-2-ylphenyl)indol-3-yl]-4-fluoro-N,1-dimethylpyrrolidin-1-ium-2-carboxamide?

The InChIKey is KFDAROCGCREPDA-HYBKDIDCSA-O. The full InChI is InChI=1S/C32H35ClFN3O6S/c1-19(2)23-9-7-8-10-24(23)32(37(4)18-21(34)16-27(37)30(38)35-3)25-15-20(33)11-13-26(25)36(31(32)39)44(40,41)29-14-12-22(42-5)17-28(29)43-6/h7-15,17,19,21,27H,16,18H2,1-6H3/p+1/t21-,27+,32?,37?/m1/s1.

What are the key properties of (2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(2-propan-2-ylphenyl)indol-3-yl]-4-fluoro-N,1-dimethylpyrrolidin-1-ium-2-carboxamide?

(2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(2-propan-2-ylphenyl)indol-3-yl]-4-fluoro-N,1-dimethylpyrrolidin-1-ium-2-carboxamide has a molecular weight of 645.17 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(2-propan-2-ylphenyl)indol-3-yl]-4-fluoro-N,1-dimethylpyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 87678122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).