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

C29H27N3O6S — CID 143257716

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 CID: 143257716
• Molecular Formula: C29H27N3O6S
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.16
• IUPAC Name: (2S)-1-[5-cyano-1-(4-ethylphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid
• SMILES: CCc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CCC[C@H]3C(=O)O)c3cc(C#N)ccc32)cc1
• InChI: 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
• InChIKey: WPZKMFDGGUJNFL-GMMLNUAGSA-N
• XLogP: 3.66
• TPSA: 128.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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).