2-[1-(benzenesulfonyl)-5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid

C33H35FN6O6S — CID 67087656

About 2-[1-(benzenesulfonyl)-5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid

2-[1-(benzenesulfonyl)-5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid (PubChem CID 67087656) has the molecular formula C33H35FN6O6S and a molecular weight of 662.74 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[1-(benzenesulfonyl)-5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid
• PubChem CID: 67087656
• Molecular Formula: C33H35FN6O6S
• Molecular Weight: 662.74 g/mol
• Exact Mass: 662.23
• IUPAC Name: 2-[1-(benzenesulfonyl)-5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid
• SMILES: CCOc1ncccc1C1(C2CN(C3CCN(C)CC3)CCN2C(=O)O)C(=O)N(S(=O)(=O)c2ccccc2)c2cc(F)c(C#N)cc21
• InChI: InChI=1S/C33H35FN6O6S/c1-3-46-30-25(10-7-13-36-30)33(29-21-38(16-17-39(29)32(42)43)23-11-14-37(2)15-12-23)26-18-22(20-35)27(34)19-28(26)40(31(33)41)47(44,45)24-8-5-4-6-9-24/h4-10,13,18-19,23,29H,3,11-12,14-17,21H2,1-2H3,(H,42,43)
• InChIKey: RXMKWSMDDMHCEB-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 147.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.74
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid?

The IUPAC name of 2-[1-(benzenesulfonyl)-5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid (CID 67087656) is 2-[1-(benzenesulfonyl)-5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid.

What is the SMILES notation for 2-[1-(benzenesulfonyl)-5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid?

The canonical SMILES for 2-[1-(benzenesulfonyl)-5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid is CCOc1ncccc1C1(C2CN(C3CCN(C)CC3)CCN2C(=O)O)C(=O)N(S(=O)(=O)c2ccccc2)c2cc(F)c(C#N)cc21.

What is the InChIKey of 2-[1-(benzenesulfonyl)-5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid?

The InChIKey is RXMKWSMDDMHCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O6S/c1-3-46-30-25(10-7-13-36-30)33(29-21-38(16-17-39(29)32(42)43)23-11-14-37(2)15-12-23)26-18-22(20-35)27(34)19-28(26)40(31(33)41)47(44,45)24-8-5-4-6-9-24/h4-10,13,18-19,23,29H,3,11-12,14-17,21H2,1-2H3,(H,42,43).

What are the key properties of 2-[1-(benzenesulfonyl)-5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid?

2-[1-(benzenesulfonyl)-5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid has a molecular weight of 662.74 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(benzenesulfonyl)-5-cyano-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 67087656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).