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(2S)-1-[5-cyano-1-(4-ethylphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid

C29H27N3O6S — CID 143257716

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S)-1-[5-cyano-1-(4-ethylphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid
SMILESCCc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CCC[C@H]3C(=O)O)c3cc(C#N)ccc32)cc1
InChIInChI=1S/C29H27N3O6S/c1-3-19-10-13-21(14-11-19)39(36,37)32-24-15-12-20(18-30)17-23(24)29(28(32)35,22-7-4-5-9-26(22)38-2)31-16-6-8-25(31)27(33)34/h4-5,7,9-15,17,25H,3,6,8,16H2,1-2H3,(H,33,34)/t25-,29?/m0/s1
InChIKeyWPZKMFDGGUJNFL-GMMLNUAGSA-N
MW545.62 g/mol
LogP3.66
Rot. Bonds7

About (2S)-1-[5-cyano-1-(4-ethylphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid

(2S)-1-[5-cyano-1-(4-ethylphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid (PubChem CID 143257716) has the molecular formula C29H27N3O6S and a molecular weight of 545.62 g/mol. Its IUPAC name is (2S)-1-[5-cyano-1-(4-ethylphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[5-cyano-1-(4-ethylphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid
PubChem CID143257716
Molecular FormulaC29H27N3O6S
Molecular Weight545.62 g/mol
Exact Mass545.16
IUPAC Name(2S)-1-[5-cyano-1-(4-ethylphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid
SMILESCCc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CCC[C@H]3C(=O)O)c3cc(C#N)ccc32)cc1
InChIInChI=1S/C29H27N3O6S/c1-3-19-10-13-21(14-11-19)39(36,37)32-24-15-12-20(18-30)17-23(24)29(28(32)35,22-7-4-5-9-26(22)38-2)31-16-6-8-25(31)27(33)34/h4-5,7,9-15,17,25H,3,6,8,16H2,1-2H3,(H,33,34)/t25-,29?/m0/s1
InChIKeyWPZKMFDGGUJNFL-GMMLNUAGSA-N
XLogP3.66
TPSA128.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-cyano-1-(4-ethylphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[5-cyano-1-(4-ethylphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid (CID 143257716) is (2S)-1-[5-cyano-1-(4-ethylphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[5-cyano-1-(4-ethylphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[5-cyano-1-(4-ethylphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid is CCc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CCC[C@H]3C(=O)O)c3cc(C#N)ccc32)cc1.
What is the InChIKey of (2S)-1-[5-cyano-1-(4-ethylphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is WPZKMFDGGUJNFL-GMMLNUAGSA-N. The full InChI is InChI=1S/C29H27N3O6S/c1-3-19-10-13-21(14-11-19)39(36,37)32-24-15-12-20(18-30)17-23(24)29(28(32)35,22-7-4-5-9-26(22)38-2)31-16-6-8-25(31)27(33)34/h4-5,7,9-15,17,25H,3,6,8,16H2,1-2H3,(H,33,34)/t25-,29?/m0/s1.
What are the key properties of (2S)-1-[5-cyano-1-(4-ethylphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid?
(2S)-1-[5-cyano-1-(4-ethylphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 545.62 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-cyano-1-(4-ethylphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 143257716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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