2-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-cyano-2-pyridinyl)piperazine-1-carboxylic acid

C36H32N6O8S — CID 67608877

About 2-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-cyano-2-pyridinyl)piperazine-1-carboxylic acid

2-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-cyano-2-pyridinyl)piperazine-1-carboxylic acid (PubChem CID 67608877) has the molecular formula C36H32N6O8S and a molecular weight of 708.75 g/mol. Its IUPAC name is 2-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-cyano-2-pyridinyl)piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-cyano-2-pyridinyl)piperazine-1-carboxylic acid
• PubChem CID: 67608877
• Molecular Formula: C36H32N6O8S
• Molecular Weight: 708.75 g/mol
• Exact Mass: 708.20
• IUPAC Name: 2-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-cyano-2-pyridinyl)piperazine-1-carboxylic acid
• SMILES: CCOc1ccccc1C1(C2CN(c3cc(C#N)ccn3)CCN2C(=O)O)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21
• InChI: InChI=1S/C36H32N6O8S/c1-4-50-29-8-6-5-7-26(29)36(32-22-40(15-16-41(32)35(44)45)33-18-24(21-38)13-14-39-33)27-17-23(20-37)9-11-28(27)42(34(36)43)51(46,47)31-12-10-25(48-2)19-30(31)49-3/h5-14,17-19,32H,4,15-16,22H2,1-3H3,(H,44,45)
• InChIKey: HANZHMGIWUAUSB-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 186.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.75
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-cyano-2-pyridinyl)piperazine-1-carboxylic acid?

The IUPAC name of 2-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-cyano-2-pyridinyl)piperazine-1-carboxylic acid (CID 67608877) is 2-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-cyano-2-pyridinyl)piperazine-1-carboxylic acid.

What is the SMILES notation for 2-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-cyano-2-pyridinyl)piperazine-1-carboxylic acid?

The canonical SMILES for 2-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-cyano-2-pyridinyl)piperazine-1-carboxylic acid is CCOc1ccccc1C1(C2CN(c3cc(C#N)ccn3)CCN2C(=O)O)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21.

What is the InChIKey of 2-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-cyano-2-pyridinyl)piperazine-1-carboxylic acid?

The InChIKey is HANZHMGIWUAUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N6O8S/c1-4-50-29-8-6-5-7-26(29)36(32-22-40(15-16-41(32)35(44)45)33-18-24(21-38)13-14-39-33)27-17-23(20-37)9-11-28(27)42(34(36)43)51(46,47)31-12-10-25(48-2)19-30(31)49-3/h5-14,17-19,32H,4,15-16,22H2,1-3H3,(H,44,45).

What are the key properties of 2-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-cyano-2-pyridinyl)piperazine-1-carboxylic acid?

2-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-cyano-2-pyridinyl)piperazine-1-carboxylic acid has a molecular weight of 708.75 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-cyano-2-pyridinyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 67608877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).