[5-cyano-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-propylpiperazin-1-yl)piperidine-1-carboxylate

C36H40FN5O6S — CID 67164114

IUPAC[5-cyano-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-propylpiperazin-1-yl)piperidine-1-carboxylate
SMILESCCCN1CCN(C2CCN(C(=O)OC3(c4ccccc4OCC)C(=O)N(S(=O)(=O)c4ccc(F)cc4)c4ccc(C#N)cc43)CC2)CC1
InChIInChI=1S/C36H40FN5O6S/c1-3-17-39-20-22-40(23-21-39)28-15-18-41(19-16-28)35(44)48-36(30-7-5-6-8-33(30)47-4-2)31-24-26(25-38)9-14-32(31)42(34(36)43)49(45,46)29-12-10-27(37)11-13-29/h5-14,24,28H,3-4,15-23H2,1-2H3
InChIKeyGQKQLTHONLMUBH-UHFFFAOYSA-N
MW689.81 g/mol
LogP4.70
Rot. Bonds9

About [5-cyano-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-propylpiperazin-1-yl)piperidine-1-carboxylate

[5-cyano-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-propylpiperazin-1-yl)piperidine-1-carboxylate (PubChem CID 67164114) has the molecular formula C36H40FN5O6S and a molecular weight of 689.81 g/mol. Its IUPAC name is [5-cyano-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-propylpiperazin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[5-cyano-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-propylpiperazin-1-yl)piperidine-1-carboxylate
PubChem CID67164114
Molecular FormulaC36H40FN5O6S
Molecular Weight689.81 g/mol
Exact Mass689.27
IUPAC Name[5-cyano-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-propylpiperazin-1-yl)piperidine-1-carboxylate
SMILESCCCN1CCN(C2CCN(C(=O)OC3(c4ccccc4OCC)C(=O)N(S(=O)(=O)c4ccc(F)cc4)c4ccc(C#N)cc43)CC2)CC1
InChIInChI=1S/C36H40FN5O6S/c1-3-17-39-20-22-40(23-21-39)28-15-18-41(19-16-28)35(44)48-36(30-7-5-6-8-33(30)47-4-2)31-24-26(25-38)9-14-32(31)42(34(36)43)49(45,46)29-12-10-27(37)11-13-29/h5-14,24,28H,3-4,15-23H2,1-2H3
InChIKeyGQKQLTHONLMUBH-UHFFFAOYSA-N
XLogP4.70
TPSA123.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.81
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[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
[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-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)-1-(4-ethylphenyl)sulfonyl-5-methoxy-2-oxoindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride
CID 67163650
N-[5-cyano-1-(4-methoxyphenyl)sulfonyl-2-oxo-3-(2-propan-2-yloxyphenyl)indol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide
CID 67164899
[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
[5-cyano-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-oxoindol-3-yl] 4-(4-ethylpiperidin-1-yl)piperazine-1-carboxylate
CID 67163620
[5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
CID 67043831
[5-cyano-3-(2-methylphenyl)-2-oxo-1-thiophen-2-ylsulfonylindol-3-yl] 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;dihydrochloride
CID 67043830
N-[1-(benzenesulfonyl)-5-cyano-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-(4-ethylpiperazin-1-yl)piperidine-1-carboxamide
CID 67160067
N-[5-cyano-1-(2-ethoxy-4-methoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-2-oxoindol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide
CID 90309662
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

Frequently Asked Questions

What is the IUPAC name of [5-cyano-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-propylpiperazin-1-yl)piperidine-1-carboxylate?
The IUPAC name of [5-cyano-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-propylpiperazin-1-yl)piperidine-1-carboxylate (CID 67164114) is [5-cyano-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-propylpiperazin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for [5-cyano-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-propylpiperazin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for [5-cyano-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-propylpiperazin-1-yl)piperidine-1-carboxylate is CCCN1CCN(C2CCN(C(=O)OC3(c4ccccc4OCC)C(=O)N(S(=O)(=O)c4ccc(F)cc4)c4ccc(C#N)cc43)CC2)CC1.
What is the InChIKey of [5-cyano-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-propylpiperazin-1-yl)piperidine-1-carboxylate?
The InChIKey is GQKQLTHONLMUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN5O6S/c1-3-17-39-20-22-40(23-21-39)28-15-18-41(19-16-28)35(44)48-36(30-7-5-6-8-33(30)47-4-2)31-24-26(25-38)9-14-32(31)42(34(36)43)49(45,46)29-12-10-27(37)11-13-29/h5-14,24,28H,3-4,15-23H2,1-2H3.
What are the key properties of [5-cyano-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-propylpiperazin-1-yl)piperidine-1-carboxylate?
[5-cyano-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-propylpiperazin-1-yl)piperidine-1-carboxylate has a molecular weight of 689.81 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyano-3-(2-ethoxyphenyl)-1-(4-fluorophenyl)sulfonyl-2-oxoindol-3-yl] 4-(4-propylpiperazin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67164114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).