3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-oxoindole-5-carbonitrile

C35H36N6O5S — CID 67197933

About 3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-oxoindole-5-carbonitrile

3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-oxoindole-5-carbonitrile (PubChem CID 67197933) has the molecular formula C35H36N6O5S and a molecular weight of 652.78 g/mol. Its IUPAC name is 3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-oxoindole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-oxoindole-5-carbonitrile
• PubChem CID: 67197933
• Molecular Formula: C35H36N6O5S
• Molecular Weight: 652.78 g/mol
• Exact Mass: 652.25
• IUPAC Name: 3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-oxoindole-5-carbonitrile
• SMILES: CCOc1ncccc1C1(Nc2ccc(CN3CCN(C)CC3)cc2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2ccc(C#N)cc21
• InChI: InChI=1S/C35H36N6O5S/c1-4-46-33-30(6-5-17-37-33)35(38-27-10-7-25(8-11-27)24-40-20-18-39(2)19-21-40)31-22-26(23-36)9-16-32(31)41(34(35)42)47(43,44)29-14-12-28(45-3)13-15-29/h5-17,22,38H,4,18-21,24H2,1-3H3
• InChIKey: NZKVZULDNUQCEM-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 128.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.78
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-oxoindole-5-carbonitrile?

The IUPAC name of 3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-oxoindole-5-carbonitrile (CID 67197933) is 3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-oxoindole-5-carbonitrile.

What is the SMILES notation for 3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-oxoindole-5-carbonitrile?

The canonical SMILES for 3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-oxoindole-5-carbonitrile is CCOc1ncccc1C1(Nc2ccc(CN3CCN(C)CC3)cc2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2)c2ccc(C#N)cc21.

What is the InChIKey of 3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-oxoindole-5-carbonitrile?

The InChIKey is NZKVZULDNUQCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O5S/c1-4-46-33-30(6-5-17-37-33)35(38-27-10-7-25(8-11-27)24-40-20-18-39(2)19-21-40)31-22-26(23-36)9-16-32(31)41(34(35)42)47(43,44)29-14-12-28(45-3)13-15-29/h5-17,22,38H,4,18-21,24H2,1-3H3.

What are the key properties of 3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-oxoindole-5-carbonitrile?

3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-oxoindole-5-carbonitrile has a molecular weight of 652.78 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethoxy-3-pyridinyl)-1-(4-methoxyphenyl)sulfonyl-3-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-oxoindole-5-carbonitrile is sourced from PubChem (CID 67197933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).