2-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylic acid

C34H40ClN5O8S — CID 67088213

About 2-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylic acid

2-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylic acid (PubChem CID 67088213) has the molecular formula C34H40ClN5O8S and a molecular weight of 714.24 g/mol. Its IUPAC name is 2-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylic acid
• PubChem CID: 67088213
• Molecular Formula: C34H40ClN5O8S
• Molecular Weight: 714.24 g/mol
• Exact Mass: 713.23
• IUPAC Name: 2-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylic acid
• SMILES: CCOc1ncccc1C1(C2CC(N3CCN(C)CC3)CCN2C(=O)O)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(Cl)cc21
• InChI: InChI=1S/C34H40ClN5O8S/c1-5-48-31-25(7-6-13-36-31)34(30-20-23(12-14-39(30)33(42)43)38-17-15-37(2)16-18-38)26-19-22(35)8-10-27(26)40(32(34)41)49(44,45)29-11-9-24(46-3)21-28(29)47-4/h6-11,13,19,21,23,30H,5,12,14-18,20H2,1-4H3,(H,42,43)
• InChIKey: LRTLHRCXQJENSP-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 142.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.24
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylic acid?

The IUPAC name of 2-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylic acid (CID 67088213) is 2-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylic acid.

What is the SMILES notation for 2-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylic acid?

The canonical SMILES for 2-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylic acid is CCOc1ncccc1C1(C2CC(N3CCN(C)CC3)CCN2C(=O)O)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(Cl)cc21.

What is the InChIKey of 2-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylic acid?

The InChIKey is LRTLHRCXQJENSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN5O8S/c1-5-48-31-25(7-6-13-36-31)34(30-20-23(12-14-39(30)33(42)43)38-17-15-37(2)16-18-38)26-19-22(35)8-10-27(26)40(32(34)41)49(44,45)29-11-9-24(46-3)21-28(29)47-4/h6-11,13,19,21,23,30H,5,12,14-18,20H2,1-4H3,(H,42,43).

What are the key properties of 2-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylic acid?

2-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylic acid has a molecular weight of 714.24 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67088213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).