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

C36H41FN6O5S — CID 67163895

IUPACN-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide
SMILESCCCN1CCN(C2CCN(C(=O)NC3(c4ccccc4OCC)C(=O)N(S(=O)(=O)c4ccccc4F)c4ccc(C#N)cc43)CC2)CC1
InChIInChI=1S/C36H41FN6O5S/c1-3-17-40-20-22-41(23-21-40)27-15-18-42(19-16-27)35(45)39-36(28-9-5-7-11-32(28)48-4-2)29-24-26(25-38)13-14-31(29)43(34(36)44)49(46,47)33-12-8-6-10-30(33)37/h5-14,24,27H,3-4,15-23H2,1-2H3,(H,39,45)
InChIKeyFYKICFSTHIRGIK-UHFFFAOYSA-N
MW688.83 g/mol
LogP4.28
Rot. Bonds9

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

N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide (PubChem CID 67163895) has the molecular formula C36H41FN6O5S and a molecular weight of 688.83 g/mol. Its IUPAC name is N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide
PubChem CID67163895
Molecular FormulaC36H41FN6O5S
Molecular Weight688.83 g/mol
Exact Mass688.28
IUPAC NameN-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide
SMILESCCCN1CCN(C2CCN(C(=O)NC3(c4ccccc4OCC)C(=O)N(S(=O)(=O)c4ccccc4F)c4ccc(C#N)cc43)CC2)CC1
InChIInChI=1S/C36H41FN6O5S/c1-3-17-40-20-22-41(23-21-40)27-15-18-42(19-16-27)35(45)39-36(28-9-5-7-11-32(28)48-4-2)29-24-26(25-38)13-14-31(29)43(34(36)44)49(46,47)33-12-8-6-10-30(33)37/h5-14,24,27H,3-4,15-23H2,1-2H3,(H,39,45)
InChIKeyFYKICFSTHIRGIK-UHFFFAOYSA-N
XLogP4.28
TPSA126.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.83
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide?
The IUPAC name of N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide (CID 67163895) is N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide is CCCN1CCN(C2CCN(C(=O)NC3(c4ccccc4OCC)C(=O)N(S(=O)(=O)c4ccccc4F)c4ccc(C#N)cc43)CC2)CC1.
What is the InChIKey of N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide?
The InChIKey is FYKICFSTHIRGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FN6O5S/c1-3-17-40-20-22-41(23-21-40)27-15-18-42(19-16-27)35(45)39-36(28-9-5-7-11-32(28)48-4-2)29-24-26(25-38)13-14-31(29)43(34(36)44)49(46,47)33-12-8-6-10-30(33)37/h5-14,24,27H,3-4,15-23H2,1-2H3,(H,39,45).
What are the key properties of N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide?
N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide has a molecular weight of 688.83 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl]-4-(4-propylpiperazin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 67163895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).