3-(6-chloro-2-ethoxy-3-pyridinyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2-oxoindole-5-carbonitrile

C36H32ClN7O5S — CID 87452265

About 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2-oxoindole-5-carbonitrile

3-(6-chloro-2-ethoxy-3-pyridinyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2-oxoindole-5-carbonitrile (PubChem CID 87452265) has the molecular formula C36H32ClN7O5S and a molecular weight of 710.22 g/mol. Its IUPAC name is 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2-oxoindole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2-oxoindole-5-carbonitrile
• PubChem CID: 87452265
• Molecular Formula: C36H32ClN7O5S
• Molecular Weight: 710.22 g/mol
• Exact Mass: 709.19
• IUPAC Name: 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2-oxoindole-5-carbonitrile
• SMILES: CCOc1nc(Cl)ccc1C1(N2CCN(c3ccnc(C)c3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)c3cccnc23)c2ccc(C#N)cc21
• InChI: InChI=1S/C36H32ClN7O5S/c1-4-49-34-27(8-12-32(37)41-34)36(43-18-16-42(17-19-43)25-13-15-39-23(2)20-25)28-21-24(22-38)7-9-29(28)44(35(36)45)50(46,47)31-11-10-30(48-3)26-6-5-14-40-33(26)31/h5-15,20-21H,4,16-19H2,1-3H3
• InChIKey: FOQGEZBXPLVMNF-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 141.85 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.22
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2-oxoindole-5-carbonitrile?

The IUPAC name of 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2-oxoindole-5-carbonitrile (CID 87452265) is 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2-oxoindole-5-carbonitrile.

What is the SMILES notation for 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2-oxoindole-5-carbonitrile?

The canonical SMILES for 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2-oxoindole-5-carbonitrile is CCOc1nc(Cl)ccc1C1(N2CCN(c3ccnc(C)c3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)c3cccnc23)c2ccc(C#N)cc21.

What is the InChIKey of 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2-oxoindole-5-carbonitrile?

The InChIKey is FOQGEZBXPLVMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32ClN7O5S/c1-4-49-34-27(8-12-32(37)41-34)36(43-18-16-42(17-19-43)25-13-15-39-23(2)20-25)28-21-24(22-38)7-9-29(28)44(35(36)45)50(46,47)31-11-10-30(48-3)26-6-5-14-40-33(26)31/h5-15,20-21H,4,16-19H2,1-3H3.

What are the key properties of 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2-oxoindole-5-carbonitrile?

3-(6-chloro-2-ethoxy-3-pyridinyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2-oxoindole-5-carbonitrile has a molecular weight of 710.22 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-chloro-2-ethoxy-3-pyridinyl)-1-(5-methoxyquinolin-8-yl)sulfonyl-3-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]-2-oxoindole-5-carbonitrile is sourced from PubChem (CID 87452265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).