[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-ethylpiperidin-1-yl)piperazine-1-carboxylate

C37H43N5O8S — CID 67163620

IUPAC[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-ethylpiperidin-1-yl)piperazine-1-carboxylate
SMILESCCOc1ccccc1C1(OC(=O)N2CCN(N3CCC(CC)CC3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21
InChIInChI=1S/C37H43N5O8S/c1-5-26-15-17-40(18-16-26)41-21-19-39(20-22-41)36(44)50-37(29-9-7-8-10-32(29)49-6-2)30-23-27(25-38)11-13-31(30)42(35(37)43)51(45,46)34-14-12-28(47-3)24-33(34)48-4/h7-14,23-24,26H,5-6,15-22H2,1-4H3
InChIKeyMJBQVSNWHOMPLK-UHFFFAOYSA-N
MW717.85 g/mol
LogP4.74
Rot. Bonds10

About [5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-ethylpiperidin-1-yl)piperazine-1-carboxylate

[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-ethylpiperidin-1-yl)piperazine-1-carboxylate (PubChem CID 67163620) has the molecular formula C37H43N5O8S and a molecular weight of 717.85 g/mol. Its IUPAC name is [5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-ethylpiperidin-1-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-ethylpiperidin-1-yl)piperazine-1-carboxylate
PubChem CID67163620
Molecular FormulaC37H43N5O8S
Molecular Weight717.85 g/mol
Exact Mass717.28
IUPAC Name[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-ethylpiperidin-1-yl)piperazine-1-carboxylate
SMILESCCOc1ccccc1C1(OC(=O)N2CCN(N3CCC(CC)CC3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21
InChIInChI=1S/C37H43N5O8S/c1-5-26-15-17-40(18-16-26)41-21-19-39(20-22-41)36(44)50-37(29-9-7-8-10-32(29)49-6-2)30-23-27(25-38)11-13-31(30)42(35(37)43)51(45,46)34-14-12-28(47-3)24-33(34)48-4/h7-14,23-24,26H,5-6,15-22H2,1-4H3
InChIKeyMJBQVSNWHOMPLK-UHFFFAOYSA-N
XLogP4.74
TPSA141.95 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.85
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

[5-cyano-1-(3,4-dibromophenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-methylpiperidin-1-yl)piperazine-1-carboxylate
CID 67163820
[5-cyano-3-(2-ethoxy-3-pyridinyl)-1-(2-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate
CID 45107786
N-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
CID 67160560
[5-methoxy-1-(2-methoxy-4-methylphenyl)sulfonyl-2-oxo-3-(2-propoxyphenyl)indol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride
CID 67163594
[5-cyano-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-propylpiperazin-1-yl)piperidine-1-carboxylate
CID 67164114
2-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl]-4-(4-cyano-2-pyridinyl)piperazine-1-carboxylic acid
CID 67608877
[(2S)-1-[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate
CID 69390393
[3-(2-ethoxyphenyl)-1-(4-ethylphenyl)sulfonyl-5-methoxy-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride
CID 67163650
1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-(4-piperidin-4-ylpiperazin-1-yl)indole-5-carbonitrile;hydrochloride
CID 69031406
[5-chloro-3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
CID 67163644
[3-(2-ethoxyphenyl)-5-methoxy-1-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
CID 126599673
3-(2-ethoxy-5-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-3-[6-(1-methylpiperidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]-2-oxoindole-5-carbonitrile
CID 118513446

Frequently Asked Questions

What is the IUPAC name of [5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-ethylpiperidin-1-yl)piperazine-1-carboxylate?
The IUPAC name of [5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-ethylpiperidin-1-yl)piperazine-1-carboxylate (CID 67163620) is [5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-ethylpiperidin-1-yl)piperazine-1-carboxylate.
What is the SMILES notation for [5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-ethylpiperidin-1-yl)piperazine-1-carboxylate?
The canonical SMILES for [5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-ethylpiperidin-1-yl)piperazine-1-carboxylate is CCOc1ccccc1C1(OC(=O)N2CCN(N3CCC(CC)CC3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21.
What is the InChIKey of [5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-ethylpiperidin-1-yl)piperazine-1-carboxylate?
The InChIKey is MJBQVSNWHOMPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N5O8S/c1-5-26-15-17-40(18-16-26)41-21-19-39(20-22-41)36(44)50-37(29-9-7-8-10-32(29)49-6-2)30-23-27(25-38)11-13-31(30)42(35(37)43)51(45,46)34-14-12-28(47-3)24-33(34)48-4/h7-14,23-24,26H,5-6,15-22H2,1-4H3.
What are the key properties of [5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-ethylpiperidin-1-yl)piperazine-1-carboxylate?
[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-ethylpiperidin-1-yl)piperazine-1-carboxylate has a molecular weight of 717.85 g/mol, XLogP of 4.74, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-ethylpiperidin-1-yl)piperazine-1-carboxylate is sourced from PubChem (CID 67163620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).