[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate

C34H38N6O7S — CID 45107786

About [5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate

[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate (PubChem CID 45107786) has the molecular formula C34H38N6O7S and a molecular weight of 674.78 g/mol. Its IUPAC name is [5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate
• PubChem CID: 45107786
• Molecular Formula: C34H38N6O7S
• Molecular Weight: 674.78 g/mol
• Exact Mass: 674.25
• IUPAC Name: [5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate
• SMILES: CCOc1ncccc1C1(OC(=O)N2CCC(N3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)c2ccccc2OC)c2ccc(C#N)cc21
• InChI: InChI=1S/C34H38N6O7S/c1-4-46-31-26(8-7-15-36-31)34(47-33(42)39-16-13-25(14-17-39)38-20-18-37(2)19-21-38)27-22-24(23-35)11-12-28(27)40(32(34)41)48(43,44)30-10-6-5-9-29(30)45-3/h5-12,15,22,25H,4,13-14,16-21H2,1-3H3
• InChIKey: WFRWIRDBZITVKM-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 145.61 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.78
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate?

The IUPAC name of [5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate (CID 45107786) is [5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate.

What is the SMILES notation for [5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate?

The canonical SMILES for [5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate is CCOc1ncccc1C1(OC(=O)N2CCC(N3CCN(C)CC3)CC2)C(=O)N(S(=O)(=O)c2ccccc2OC)c2ccc(C#N)cc21.

What is the InChIKey of [5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate?

The InChIKey is WFRWIRDBZITVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O7S/c1-4-46-31-26(8-7-15-36-31)34(47-33(42)39-16-13-25(14-17-39)38-20-18-37(2)19-21-38)27-22-24(23-35)11-12-28(27)40(32(34)41)48(43,44)30-10-6-5-9-29(30)45-3/h5-12,15,22,25H,4,13-14,16-21H2,1-3H3.

What are the key properties of [5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate?

[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate has a molecular weight of 674.78 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 45107786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).