3-[(2S,4R)-2-(dimethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindole-5-carboxylic acid

C32H32F3N3O10S — CID 59867792

IUPAC3-[(2S,4R)-2-(dimethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindole-5-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3cc(C)ccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(C(=O)O)ccc32)c(OC(F)(F)F)c1
InChIInChI=1S/C32H32F3N3O10S/c1-17-6-10-25(47-5)22(12-17)31(37-16-19(39)14-24(37)28(40)36(2)3)21-13-18(29(41)42)7-9-23(21)38(30(31)43)49(44,45)27-11-8-20(46-4)15-26(27)48-32(33,34)35/h6-13,15,19,24,39H,14,16H2,1-5H3,(H,41,42)/t19-,24+,31?/m1/s1
InChIKeyPXXYPAINRXWOAN-KLYJSIMZSA-N
MW707.68 g/mol
LogP3.11
Rot. Bonds9

About 3-[(2S,4R)-2-(dimethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindole-5-carboxylic acid

3-[(2S,4R)-2-(dimethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindole-5-carboxylic acid (PubChem CID 59867792) has the molecular formula C32H32F3N3O10S and a molecular weight of 707.68 g/mol. Its IUPAC name is 3-[(2S,4R)-2-(dimethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(2S,4R)-2-(dimethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindole-5-carboxylic acid
PubChem CID59867792
Molecular FormulaC32H32F3N3O10S
Molecular Weight707.68 g/mol
Exact Mass707.18
IUPAC Name3-[(2S,4R)-2-(dimethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindole-5-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3cc(C)ccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(C(=O)O)ccc32)c(OC(F)(F)F)c1
InChIInChI=1S/C32H32F3N3O10S/c1-17-6-10-25(47-5)22(12-17)31(37-16-19(39)14-24(37)28(40)36(2)3)21-13-18(29(41)42)7-9-23(21)38(30(31)43)49(44,45)27-11-8-20(46-4)15-26(27)48-32(33,34)35/h6-13,15,19,24,39H,14,16H2,1-5H3,(H,41,42)/t19-,24+,31?/m1/s1
InChIKeyPXXYPAINRXWOAN-KLYJSIMZSA-N
XLogP3.11
TPSA163.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.68
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4R)-2-(dimethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindole-5-carboxylic acid?
The IUPAC name of 3-[(2S,4R)-2-(dimethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindole-5-carboxylic acid (CID 59867792) is 3-[(2S,4R)-2-(dimethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindole-5-carboxylic acid.
What is the SMILES notation for 3-[(2S,4R)-2-(dimethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindole-5-carboxylic acid?
The canonical SMILES for 3-[(2S,4R)-2-(dimethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindole-5-carboxylic acid is COc1ccc(S(=O)(=O)N2C(=O)C(c3cc(C)ccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(C(=O)O)ccc32)c(OC(F)(F)F)c1.
What is the InChIKey of 3-[(2S,4R)-2-(dimethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindole-5-carboxylic acid?
The InChIKey is PXXYPAINRXWOAN-KLYJSIMZSA-N. The full InChI is InChI=1S/C32H32F3N3O10S/c1-17-6-10-25(47-5)22(12-17)31(37-16-19(39)14-24(37)28(40)36(2)3)21-13-18(29(41)42)7-9-23(21)38(30(31)43)49(44,45)27-11-8-20(46-4)15-26(27)48-32(33,34)35/h6-13,15,19,24,39H,14,16H2,1-5H3,(H,41,42)/t19-,24+,31?/m1/s1.
What are the key properties of 3-[(2S,4R)-2-(dimethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindole-5-carboxylic acid?
3-[(2S,4R)-2-(dimethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindole-5-carboxylic acid has a molecular weight of 707.68 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R)-2-(dimethylcarbamoyl)-4-hydroxypyrrolidin-1-yl]-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindole-5-carboxylic acid is sourced from PubChem (CID 59867792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).