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

C33H28FN5O6S — CID 66592859

IUPAC[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl] 4-pyridin-4-ylpiperazine-1-carboxylate
SMILESCCOc1ccccc1C1(OC(=O)N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccccc2F)c2ccc(C#N)cc21
InChIInChI=1S/C33H28FN5O6S/c1-2-44-29-9-5-3-7-25(29)33(45-32(41)38-19-17-37(18-20-38)24-13-15-36-16-14-24)26-21-23(22-35)11-12-28(26)39(31(33)40)46(42,43)30-10-6-4-8-27(30)34/h3-16,21H,2,17-20H2,1H3
InChIKeyLAIIKVBHNLOZHB-UHFFFAOYSA-N
MW641.68 g/mol
LogP4.43
Rot. Bonds7

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

[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl] 4-pyridin-4-ylpiperazine-1-carboxylate (PubChem CID 66592859) has the molecular formula C33H28FN5O6S and a molecular weight of 641.68 g/mol. Its IUPAC name is [5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl] 4-pyridin-4-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl] 4-pyridin-4-ylpiperazine-1-carboxylate
PubChem CID66592859
Molecular FormulaC33H28FN5O6S
Molecular Weight641.68 g/mol
Exact Mass641.17
IUPAC Name[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl] 4-pyridin-4-ylpiperazine-1-carboxylate
SMILESCCOc1ccccc1C1(OC(=O)N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccccc2F)c2ccc(C#N)cc21
InChIInChI=1S/C33H28FN5O6S/c1-2-44-29-9-5-3-7-25(29)33(45-32(41)38-19-17-37(18-20-38)24-13-15-36-16-14-24)26-21-23(22-35)11-12-28(26)39(31(33)40)46(42,43)30-10-6-4-8-27(30)34/h3-16,21H,2,17-20H2,1H3
InChIKeyLAIIKVBHNLOZHB-UHFFFAOYSA-N
XLogP4.43
TPSA133.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.68
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl] 4-pyridin-4-ylpiperazine-1-carboxylate?
The IUPAC name of [5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl] 4-pyridin-4-ylpiperazine-1-carboxylate (CID 66592859) is [5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl] 4-pyridin-4-ylpiperazine-1-carboxylate.
What is the SMILES notation for [5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl] 4-pyridin-4-ylpiperazine-1-carboxylate?
The canonical SMILES for [5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl] 4-pyridin-4-ylpiperazine-1-carboxylate is CCOc1ccccc1C1(OC(=O)N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccccc2F)c2ccc(C#N)cc21.
What is the InChIKey of [5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl] 4-pyridin-4-ylpiperazine-1-carboxylate?
The InChIKey is LAIIKVBHNLOZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN5O6S/c1-2-44-29-9-5-3-7-25(29)33(45-32(41)38-19-17-37(18-20-38)24-13-15-36-16-14-24)26-21-23(22-35)11-12-28(26)39(31(33)40)46(42,43)30-10-6-4-8-27(30)34/h3-16,21H,2,17-20H2,1H3.
What are the key properties of [5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl] 4-pyridin-4-ylpiperazine-1-carboxylate?
[5-cyano-3-(2-ethoxyphenyl)-1-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl] 4-pyridin-4-ylpiperazine-1-carboxylate has a molecular weight of 641.68 g/mol, XLogP of 4.43, 7 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-(2-fluorophenyl)sulfonyl-2-oxoindol-3-yl] 4-pyridin-4-ylpiperazine-1-carboxylate is sourced from PubChem (CID 66592859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).