1-(benzenesulfonyl)-3-(2-ethoxy-3-pyridinyl)-3-[2-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2-oxoindole-5-carbonitrile

C35H40N6O5S — CID 42634317

About 1-(benzenesulfonyl)-3-(2-ethoxy-3-pyridinyl)-3-[2-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2-oxoindole-5-carbonitrile

1-(benzenesulfonyl)-3-(2-ethoxy-3-pyridinyl)-3-[2-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2-oxoindole-5-carbonitrile (PubChem CID 42634317) has the molecular formula C35H40N6O5S and a molecular weight of 656.81 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(2-ethoxy-3-pyridinyl)-3-[2-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2-oxoindole-5-carbonitrile.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-3-(2-ethoxy-3-pyridinyl)-3-[2-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2-oxoindole-5-carbonitrile
• PubChem CID: 42634317
• Molecular Formula: C35H40N6O5S
• Molecular Weight: 656.81 g/mol
• Exact Mass: 656.28
• IUPAC Name: 1-(benzenesulfonyl)-3-(2-ethoxy-3-pyridinyl)-3-[2-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2-oxoindole-5-carbonitrile
• SMILES: CCOc1ncccc1C1(CC(=O)N2CCN(C3CCN(CC)CC3)CC2)C(=O)N(S(=O)(=O)c2ccccc2)c2ccc(C#N)cc21
• InChI: InChI=1S/C35H40N6O5S/c1-3-38-17-14-27(15-18-38)39-19-21-40(22-20-39)32(42)24-35(29-11-8-16-37-33(29)46-4-2)30-23-26(25-36)12-13-31(30)41(34(35)43)47(44,45)28-9-6-5-7-10-28/h5-13,16,23,27H,3-4,14-15,17-22,24H2,1-2H3
• InChIKey: CJXULFHBWRSAAI-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 127.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.81
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(2-ethoxy-3-pyridinyl)-3-[2-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2-oxoindole-5-carbonitrile?

The IUPAC name of 1-(benzenesulfonyl)-3-(2-ethoxy-3-pyridinyl)-3-[2-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2-oxoindole-5-carbonitrile (CID 42634317) is 1-(benzenesulfonyl)-3-(2-ethoxy-3-pyridinyl)-3-[2-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2-oxoindole-5-carbonitrile.

What is the SMILES notation for 1-(benzenesulfonyl)-3-(2-ethoxy-3-pyridinyl)-3-[2-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2-oxoindole-5-carbonitrile?

The canonical SMILES for 1-(benzenesulfonyl)-3-(2-ethoxy-3-pyridinyl)-3-[2-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2-oxoindole-5-carbonitrile is CCOc1ncccc1C1(CC(=O)N2CCN(C3CCN(CC)CC3)CC2)C(=O)N(S(=O)(=O)c2ccccc2)c2ccc(C#N)cc21.

What is the InChIKey of 1-(benzenesulfonyl)-3-(2-ethoxy-3-pyridinyl)-3-[2-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2-oxoindole-5-carbonitrile?

The InChIKey is CJXULFHBWRSAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O5S/c1-3-38-17-14-27(15-18-38)39-19-21-40(22-20-39)32(42)24-35(29-11-8-16-37-33(29)46-4-2)30-23-26(25-36)12-13-31(30)41(34(35)43)47(44,45)28-9-6-5-7-10-28/h5-13,16,23,27H,3-4,14-15,17-22,24H2,1-2H3.

What are the key properties of 1-(benzenesulfonyl)-3-(2-ethoxy-3-pyridinyl)-3-[2-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2-oxoindole-5-carbonitrile?

1-(benzenesulfonyl)-3-(2-ethoxy-3-pyridinyl)-3-[2-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2-oxoindole-5-carbonitrile has a molecular weight of 656.81 g/mol, XLogP of 3.39, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-3-(2-ethoxy-3-pyridinyl)-3-[2-[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2-oxoindole-5-carbonitrile is sourced from PubChem (CID 42634317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).