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

C31H32N4O8S — CID 69390393

IUPAC[(2S)-1-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CCC[C@@H]3OC(=O)N(C)C)c3cc(C#N)ccc32)c(OC)c1
InChIInChI=1S/C31H32N4O8S/c1-33(2)30(37)43-28-11-8-16-34(28)31(22-9-6-7-10-25(22)41-4)23-17-20(19-32)12-14-24(23)35(29(31)36)44(38,39)27-15-13-21(40-3)18-26(27)42-5/h6-7,9-10,12-15,17-18,28H,8,11,16H2,1-5H3/t28-,31?/m0/s1
InChIKeyLSDRAJLWEWMTAF-NPHAVVRNSA-N
MW620.68 g/mol
LogP3.68
Rot. Bonds8

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

[(2S)-1-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate (PubChem CID 69390393) has the molecular formula C31H32N4O8S and a molecular weight of 620.68 g/mol. Its IUPAC name is [(2S)-1-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(2S)-1-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate
PubChem CID69390393
Molecular FormulaC31H32N4O8S
Molecular Weight620.68 g/mol
Exact Mass620.19
IUPAC Name[(2S)-1-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CCC[C@@H]3OC(=O)N(C)C)c3cc(C#N)ccc32)c(OC)c1
InChIInChI=1S/C31H32N4O8S/c1-33(2)30(37)43-28-11-8-16-34(28)31(22-9-6-7-10-25(22)41-4)23-17-20(19-32)12-14-24(23)35(29(31)36)44(38,39)27-15-13-21(40-3)18-26(27)42-5/h6-7,9-10,12-15,17-18,28H,8,11,16H2,1-5H3/t28-,31?/m0/s1
InChIKeyLSDRAJLWEWMTAF-NPHAVVRNSA-N
XLogP3.68
TPSA138.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.68
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2S)-1-[5-cyano-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate
CID 69466326
[(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
[(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
[(2S)-1-[5-cyano-3-[5-[[3-dimethylarsanylpropyl(methyl)amino]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate
CID 87847228
2-[(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-2-oxo-3-(2-phenylmethoxyphenyl)indol-3-yl]pyrrolidin-2-yl]-N,N-dimethylacetamide
CID 139979234
(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-6-methyl-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide
CID 10211559
(2S)-1-[5-cyano-1-(4-ethylphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidine-2-carboxylic acid
CID 143257716
[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-ethylpiperidin-1-yl)piperazine-1-carboxylate
CID 67163620
1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxy-6-methylphenyl)-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 22560890
1-[(3S)-5-cyano-1-(4-methoxyphenyl)sulfonyl-3-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-2-oxoindol-3-yl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 140538253
(2S,4R)-1-[(3R)-5,6-dichloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
CID 11707324
[(3R,5S)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2-methylpropanoate
CID 10484865

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate?
The IUPAC name of [(2S)-1-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate (CID 69390393) is [(2S)-1-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [(2S)-1-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate?
The canonical SMILES for [(2S)-1-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate is COc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CCC[C@@H]3OC(=O)N(C)C)c3cc(C#N)ccc32)c(OC)c1.
What is the InChIKey of [(2S)-1-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate?
The InChIKey is LSDRAJLWEWMTAF-NPHAVVRNSA-N. The full InChI is InChI=1S/C31H32N4O8S/c1-33(2)30(37)43-28-11-8-16-34(28)31(22-9-6-7-10-25(22)41-4)23-17-20(19-32)12-14-24(23)35(29(31)36)44(38,39)27-15-13-21(40-3)18-26(27)42-5/h6-7,9-10,12-15,17-18,28H,8,11,16H2,1-5H3/t28-,31?/m0/s1.
What are the key properties of [(2S)-1-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate?
[(2S)-1-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate has a molecular weight of 620.68 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 69390393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).