3-amino-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindole-5-carbonitrile

C24H21FN4O6S — CID 67087729

IUPAC3-amino-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindole-5-carbonitrile
SMILESCCOc1ncccc1C1(N)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2cc(F)c(C#N)cc21
InChIInChI=1S/C24H21FN4O6S/c1-4-35-22-16(6-5-9-28-22)24(27)17-10-14(13-26)18(25)12-19(17)29(23(24)30)36(31,32)21-8-7-15(33-2)11-20(21)34-3/h5-12H,4,27H2,1-3H3
InChIKeyWPDCETHEBQBCLI-UHFFFAOYSA-N
MW512.52 g/mol
LogP2.45
Rot. Bonds7

About 3-amino-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindole-5-carbonitrile

3-amino-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindole-5-carbonitrile (PubChem CID 67087729) has the molecular formula C24H21FN4O6S and a molecular weight of 512.52 g/mol. Its IUPAC name is 3-amino-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindole-5-carbonitrile.

Molecular Properties

Compound Name3-amino-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindole-5-carbonitrile
PubChem CID67087729
Molecular FormulaC24H21FN4O6S
Molecular Weight512.52 g/mol
Exact Mass512.12
IUPAC Name3-amino-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindole-5-carbonitrile
SMILESCCOc1ncccc1C1(N)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2cc(F)c(C#N)cc21
InChIInChI=1S/C24H21FN4O6S/c1-4-35-22-16(6-5-9-28-22)24(27)17-10-14(13-26)18(25)12-19(17)29(23(24)30)36(31,32)21-8-7-15(33-2)11-20(21)34-3/h5-12H,4,27H2,1-3H3
InChIKeyWPDCETHEBQBCLI-UHFFFAOYSA-N
XLogP2.45
TPSA144.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindole-5-carbonitrile?
The IUPAC name of 3-amino-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindole-5-carbonitrile (CID 67087729) is 3-amino-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindole-5-carbonitrile.
What is the SMILES notation for 3-amino-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindole-5-carbonitrile?
The canonical SMILES for 3-amino-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindole-5-carbonitrile is CCOc1ncccc1C1(N)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2cc(F)c(C#N)cc21.
What is the InChIKey of 3-amino-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindole-5-carbonitrile?
The InChIKey is WPDCETHEBQBCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O6S/c1-4-35-22-16(6-5-9-28-22)24(27)17-10-14(13-26)18(25)12-19(17)29(23(24)30)36(31,32)21-8-7-15(33-2)11-20(21)34-3/h5-12H,4,27H2,1-3H3.
What are the key properties of 3-amino-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindole-5-carbonitrile?
3-amino-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindole-5-carbonitrile has a molecular weight of 512.52 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxoindole-5-carbonitrile is sourced from PubChem (CID 67087729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).