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

C30H32IN3O9S — CID 69399633

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

[(2S,4R)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-5-iodo-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxypyrrolidin-2-yl] N,N-dimethylcarbamate (PubChem CID 69399633) has the molecular formula C30H32IN3O9S and a molecular weight of 737.57 g/mol. Its IUPAC name is [(2S,4R)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-5-iodo-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxypyrrolidin-2-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [(2S,4R)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-5-iodo-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxypyrrolidin-2-yl] N,N-dimethylcarbamate
• PubChem CID: 69399633
• Molecular Formula: C30H32IN3O9S
• Molecular Weight: 737.57 g/mol
• Exact Mass: 737.09
• IUPAC Name: [(2S,4R)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-5-iodo-3-(2-methoxyphenyl)-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(I)ccc32)c(OC)c1
• InChI: InChI=1S/C30H32IN3O9S/c1-32(2)29(37)43-27-15-19(35)17-33(27)30(21-8-6-7-9-24(21)41-4)22-14-18(31)10-12-23(22)34(28(30)36)44(38,39)26-13-11-20(40-3)16-25(26)42-5/h6-14,16,19,27,35H,15,17H2,1-5H3/t19-,27+,30?/m1/s1
• InChIKey: OYHYYCIMTAKVIW-LAWADOJCSA-N
• XLogP: 3.39
• TPSA: 135.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	737.57
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2S,4R)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-5-iodo-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxypyrrolidin-2-yl] N,N-dimethylcarbamate (CID 69399633) is [(2S,4R)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-5-iodo-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxypyrrolidin-2-yl] N,N-dimethylcarbamate.

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

The canonical SMILES for [(2S,4R)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-5-iodo-3-(2-methoxyphenyl)-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(I)ccc32)c(OC)c1.

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

The InChIKey is OYHYYCIMTAKVIW-LAWADOJCSA-N. The full InChI is InChI=1S/C30H32IN3O9S/c1-32(2)29(37)43-27-15-19(35)17-33(27)30(21-8-6-7-9-24(21)41-4)22-14-18(31)10-12-23(22)34(28(30)36)44(38,39)26-13-11-20(40-3)16-25(26)42-5/h6-14,16,19,27,35H,15,17H2,1-5H3/t19-,27+,30?/m1/s1.

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

[(2S,4R)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-5-iodo-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxypyrrolidin-2-yl] N,N-dimethylcarbamate has a molecular weight of 737.57 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-1-[1-(2,4-dimethoxyphenyl)sulfonyl-5-iodo-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxypyrrolidin-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 69399633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).