3-(2-ethoxy-3-pyridinyl)-2-hydroxy-1-(4-methoxyphenyl)sulfonylindole-5-carbonitrile

C23H19N3O5S — CID 91486556

IUPAC3-(2-ethoxy-3-pyridinyl)-2-hydroxy-1-(4-methoxyphenyl)sulfonylindole-5-carbonitrile
SMILESCCOc1ncccc1-c1c(O)n(S(=O)(=O)c2ccc(OC)cc2)c2ccc(C#N)cc12
InChIInChI=1S/C23H19N3O5S/c1-3-31-22-18(5-4-12-25-22)21-19-13-15(14-24)6-11-20(19)26(23(21)27)32(28,29)17-9-7-16(30-2)8-10-17/h4-13,27H,3H2,1-2H3
InChIKeyNDBQXLGDDHYNEE-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.92
Rot. Bonds6

About 3-(2-ethoxy-3-pyridinyl)-2-hydroxy-1-(4-methoxyphenyl)sulfonylindole-5-carbonitrile

3-(2-ethoxy-3-pyridinyl)-2-hydroxy-1-(4-methoxyphenyl)sulfonylindole-5-carbonitrile (PubChem CID 91486556) has the molecular formula C23H19N3O5S and a molecular weight of 449.49 g/mol. Its IUPAC name is 3-(2-ethoxy-3-pyridinyl)-2-hydroxy-1-(4-methoxyphenyl)sulfonylindole-5-carbonitrile.

Molecular Properties

Compound Name3-(2-ethoxy-3-pyridinyl)-2-hydroxy-1-(4-methoxyphenyl)sulfonylindole-5-carbonitrile
PubChem CID91486556
Molecular FormulaC23H19N3O5S
Molecular Weight449.49 g/mol
Exact Mass449.10
IUPAC Name3-(2-ethoxy-3-pyridinyl)-2-hydroxy-1-(4-methoxyphenyl)sulfonylindole-5-carbonitrile
SMILESCCOc1ncccc1-c1c(O)n(S(=O)(=O)c2ccc(OC)cc2)c2ccc(C#N)cc12
InChIInChI=1S/C23H19N3O5S/c1-3-31-22-18(5-4-12-25-22)21-19-13-15(14-24)6-11-20(19)26(23(21)27)32(28,29)17-9-7-16(30-2)8-10-17/h4-13,27H,3H2,1-2H3
InChIKeyNDBQXLGDDHYNEE-UHFFFAOYSA-N
XLogP3.92
TPSA114.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-3-pyridinyl)-2-hydroxy-1-(4-methoxyphenyl)sulfonylindole-5-carbonitrile?
The IUPAC name of 3-(2-ethoxy-3-pyridinyl)-2-hydroxy-1-(4-methoxyphenyl)sulfonylindole-5-carbonitrile (CID 91486556) is 3-(2-ethoxy-3-pyridinyl)-2-hydroxy-1-(4-methoxyphenyl)sulfonylindole-5-carbonitrile.
What is the SMILES notation for 3-(2-ethoxy-3-pyridinyl)-2-hydroxy-1-(4-methoxyphenyl)sulfonylindole-5-carbonitrile?
The canonical SMILES for 3-(2-ethoxy-3-pyridinyl)-2-hydroxy-1-(4-methoxyphenyl)sulfonylindole-5-carbonitrile is CCOc1ncccc1-c1c(O)n(S(=O)(=O)c2ccc(OC)cc2)c2ccc(C#N)cc12.
What is the InChIKey of 3-(2-ethoxy-3-pyridinyl)-2-hydroxy-1-(4-methoxyphenyl)sulfonylindole-5-carbonitrile?
The InChIKey is NDBQXLGDDHYNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5S/c1-3-31-22-18(5-4-12-25-22)21-19-13-15(14-24)6-11-20(19)26(23(21)27)32(28,29)17-9-7-16(30-2)8-10-17/h4-13,27H,3H2,1-2H3.
What are the key properties of 3-(2-ethoxy-3-pyridinyl)-2-hydroxy-1-(4-methoxyphenyl)sulfonylindole-5-carbonitrile?
3-(2-ethoxy-3-pyridinyl)-2-hydroxy-1-(4-methoxyphenyl)sulfonylindole-5-carbonitrile has a molecular weight of 449.49 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-3-pyridinyl)-2-hydroxy-1-(4-methoxyphenyl)sulfonylindole-5-carbonitrile is sourced from PubChem (CID 91486556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).