[(2S,4R)-1-[5-cyano-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-hydroxypyrrolidin-2-yl] N,N-dimethylcarbamate

C30H30N4O8S — CID 69371216

About [(2S,4R)-1-[5-cyano-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-hydroxypyrrolidin-2-yl] N,N-dimethylcarbamate

[(2S,4R)-1-[5-cyano-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-hydroxypyrrolidin-2-yl] N,N-dimethylcarbamate (PubChem CID 69371216) has the molecular formula C30H30N4O8S and a molecular weight of 606.66 g/mol. Its IUPAC name is [(2S,4R)-1-[5-cyano-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-hydroxypyrrolidin-2-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [(2S,4R)-1-[5-cyano-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-hydroxypyrrolidin-2-yl] N,N-dimethylcarbamate
• PubChem CID: 69371216
• Molecular Formula: C30H30N4O8S
• Molecular Weight: 606.66 g/mol
• Exact Mass: 606.18
• IUPAC Name: [(2S,4R)-1-[5-cyano-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-hydroxypyrrolidin-2-yl] N,N-dimethylcarbamate
• SMILES: COc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3C[C@H](O)C[C@@H]3OC(=O)N(C)C)c3cc(C#N)ccc32)cc1
• InChI: InChI=1S/C30H30N4O8S/c1-32(2)29(37)42-27-16-20(35)18-33(27)30(23-7-5-6-8-26(23)41-4)24-15-19(17-31)9-14-25(24)34(28(30)36)43(38,39)22-12-10-21(40-3)11-13-22/h5-15,20,27,35H,16,18H2,1-4H3/t20-,27+,30?/m1/s1
• InChIKey: IKOXPILKUUTDBS-XHTVWAJZSA-N
• XLogP: 2.65
• TPSA: 149.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.66
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-[5-cyano-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-hydroxypyrrolidin-2-yl] N,N-dimethylcarbamate?

The IUPAC name of [(2S,4R)-1-[5-cyano-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-hydroxypyrrolidin-2-yl] N,N-dimethylcarbamate (CID 69371216) is [(2S,4R)-1-[5-cyano-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-hydroxypyrrolidin-2-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [(2S,4R)-1-[5-cyano-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-hydroxypyrrolidin-2-yl] N,N-dimethylcarbamate?

The canonical SMILES for [(2S,4R)-1-[5-cyano-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-hydroxypyrrolidin-2-yl] N,N-dimethylcarbamate is COc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3C[C@H](O)C[C@@H]3OC(=O)N(C)C)c3cc(C#N)ccc32)cc1.

What is the InChIKey of [(2S,4R)-1-[5-cyano-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-hydroxypyrrolidin-2-yl] N,N-dimethylcarbamate?

The InChIKey is IKOXPILKUUTDBS-XHTVWAJZSA-N. The full InChI is InChI=1S/C30H30N4O8S/c1-32(2)29(37)42-27-16-20(35)18-33(27)30(23-7-5-6-8-26(23)41-4)24-15-19(17-31)9-14-25(24)34(28(30)36)43(38,39)22-12-10-21(40-3)11-13-22/h5-15,20,27,35H,16,18H2,1-4H3/t20-,27+,30?/m1/s1.

What are the key properties of [(2S,4R)-1-[5-cyano-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-hydroxypyrrolidin-2-yl] N,N-dimethylcarbamate?

[(2S,4R)-1-[5-cyano-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-hydroxypyrrolidin-2-yl] N,N-dimethylcarbamate has a molecular weight of 606.66 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-1-[5-cyano-3-(2-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]-4-hydroxypyrrolidin-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 69371216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).