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

C32H33ClF3N3O9S — CID 59867854

IUPAC(2S,4R)-1-[5-chloro-3-[5-(1-hydroxyethyl)-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3cc(C(C)O)ccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC(F)(F)F)c1
InChIInChI=1S/C32H33ClF3N3O9S/c1-17(40)18-6-10-26(47-5)23(12-18)31(38-16-20(41)14-25(38)29(42)37(2)3)22-13-19(33)7-9-24(22)39(30(31)43)49(44,45)28-11-8-21(46-4)15-27(28)48-32(34,35)36/h6-13,15,17,20,25,40-41H,14,16H2,1-5H3/t17?,20-,25+,31?/m1/s1
InChIKeyPQOZOSMTXCNXGK-SKDGVHOQSA-N
MW728.14 g/mol
LogP3.81
Rot. Bonds9

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

(2S,4R)-1-[5-chloro-3-[5-(1-hydroxyethyl)-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 59867854) has the molecular formula C32H33ClF3N3O9S and a molecular weight of 728.14 g/mol. Its IUPAC name is (2S,4R)-1-[5-chloro-3-[5-(1-hydroxyethyl)-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[5-chloro-3-[5-(1-hydroxyethyl)-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID59867854
Molecular FormulaC32H33ClF3N3O9S
Molecular Weight728.14 g/mol
Exact Mass727.16
IUPAC Name(2S,4R)-1-[5-chloro-3-[5-(1-hydroxyethyl)-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3cc(C(C)O)ccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC(F)(F)F)c1
InChIInChI=1S/C32H33ClF3N3O9S/c1-17(40)18-6-10-26(47-5)23(12-18)31(38-16-20(41)14-25(38)29(42)37(2)3)22-13-19(33)7-9-24(22)39(30(31)43)49(44,45)28-11-8-21(46-4)15-27(28)48-32(34,35)36/h6-13,15,17,20,25,40-41H,14,16H2,1-5H3/t17?,20-,25+,31?/m1/s1
InChIKeyPQOZOSMTXCNXGK-SKDGVHOQSA-N
XLogP3.81
TPSA146.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.14
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S,4R)-1-[5-chloro-3-[5-(1-hydroxyethyl)-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[5-chloro-3-[5-(1-hydroxyethyl)-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[5-chloro-3-[5-(1-hydroxyethyl)-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (CID 59867854) is (2S,4R)-1-[5-chloro-3-[5-(1-hydroxyethyl)-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[5-chloro-3-[5-(1-hydroxyethyl)-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[5-chloro-3-[5-(1-hydroxyethyl)-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)N2C(=O)C(c3cc(C(C)O)ccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC(F)(F)F)c1.
What is the InChIKey of (2S,4R)-1-[5-chloro-3-[5-(1-hydroxyethyl)-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is PQOZOSMTXCNXGK-SKDGVHOQSA-N. The full InChI is InChI=1S/C32H33ClF3N3O9S/c1-17(40)18-6-10-26(47-5)23(12-18)31(38-16-20(41)14-25(38)29(42)37(2)3)22-13-19(33)7-9-24(22)39(30(31)43)49(44,45)28-11-8-21(46-4)15-27(28)48-32(34,35)36/h6-13,15,17,20,25,40-41H,14,16H2,1-5H3/t17?,20-,25+,31?/m1/s1.
What are the key properties of (2S,4R)-1-[5-chloro-3-[5-(1-hydroxyethyl)-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
(2S,4R)-1-[5-chloro-3-[5-(1-hydroxyethyl)-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 728.14 g/mol, XLogP of 3.81, 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-3-[5-(1-hydroxyethyl)-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59867854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).