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

About (2S,4R)-1-[5-chloro-3-(5-cyano-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-cyano-2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide (PubChem CID 87396677) has the molecular formula C31H29ClF3N4O8S+ and a molecular weight of 710.11 g/mol. Its IUPAC name is (2S,4R)-1-[5-chloro-3-(5-cyano-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-cyano-2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
PubChem CID	87396677
Molecular Formula	C31H29ClF3N4O8S+
Molecular Weight	710.11 g/mol
Exact Mass	709.13
IUPAC Name	(2S,4R)-1-[5-chloro-3-(5-cyano-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(C#N)ccc2OC)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC(F)(F)F)c2ccc(Cl)cc21
InChI	InChI=1S/C31H28ClF3N4O8S/c1-37-28(41)24-13-19(40)16-39(24,2)30(22-11-17(15-36)5-9-25(22)46-4)21-12-18(32)6-8-23(21)38(29(30)42)48(43,44)27-10-7-20(45-3)14-26(27)47-31(33,34)35/h5-12,14,19,24,40H,13,16H2,1-4H3/p+1/t19-,24+,30?,39?/m1/s1
InChIKey	OCIQCHZWPKKQLL-DTBRIMBQSA-O
XLogP	3.43
TPSA	155.26 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.11
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[5-chloro-3-(5-cyano-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-cyano-2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,1-dimethylpyrrolidin-1-ium-2-carboxamide (CID 87396677) is (2S,4R)-1-[5-chloro-3-(5-cyano-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-cyano-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-cyano-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(C#N)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-cyano-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 OCIQCHZWPKKQLL-DTBRIMBQSA-O. The full InChI is InChI=1S/C31H28ClF3N4O8S/c1-37-28(41)24-13-19(40)16-39(24,2)30(22-11-17(15-36)5-9-25(22)46-4)21-12-18(32)6-8-23(21)38(29(30)42)48(43,44)27-10-7-20(45-3)14-26(27)47-31(33,34)35/h5-12,14,19,24,40H,13,16H2,1-4H3/p+1/t19-,24+,30?,39?/m1/s1.

What are the key properties of (2S,4R)-1-[5-chloro-3-(5-cyano-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-cyano-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 710.11 g/mol, XLogP of 3.43, 8 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-cyano-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 87396677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).