1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-hydroxyindole-5-carbonitrile

C25H22N2O6S — CID 91804888

IUPAC1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-hydroxyindole-5-carbonitrile
SMILESCCOc1ccccc1-c1c(O)n(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc12
InChIInChI=1S/C25H22N2O6S/c1-4-33-21-8-6-5-7-18(21)24-19-13-16(15-26)9-11-20(19)27(25(24)28)34(29,30)23-12-10-17(31-2)14-22(23)32-3/h5-14,28H,4H2,1-3H3
InChIKeyODUVXDNCQDYOHW-UHFFFAOYSA-N
MW478.53 g/mol
LogP4.54
Rot. Bonds7

About 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-hydroxyindole-5-carbonitrile

1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-hydroxyindole-5-carbonitrile (PubChem CID 91804888) has the molecular formula C25H22N2O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-hydroxyindole-5-carbonitrile.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-hydroxyindole-5-carbonitrile
PubChem CID91804888
Molecular FormulaC25H22N2O6S
Molecular Weight478.53 g/mol
Exact Mass478.12
IUPAC Name1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-hydroxyindole-5-carbonitrile
SMILESCCOc1ccccc1-c1c(O)n(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc12
InChIInChI=1S/C25H22N2O6S/c1-4-33-21-8-6-5-7-18(21)24-19-13-16(15-26)9-11-20(19)27(25(24)28)34(29,30)23-12-10-17(31-2)14-22(23)32-3/h5-14,28H,4H2,1-3H3
InChIKeyODUVXDNCQDYOHW-UHFFFAOYSA-N
XLogP4.54
TPSA110.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-hydroxyindole-5-carbonitrile?
The IUPAC name of 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-hydroxyindole-5-carbonitrile (CID 91804888) is 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-hydroxyindole-5-carbonitrile.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-hydroxyindole-5-carbonitrile?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-hydroxyindole-5-carbonitrile is CCOc1ccccc1-c1c(O)n(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc12.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-hydroxyindole-5-carbonitrile?
The InChIKey is ODUVXDNCQDYOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6S/c1-4-33-21-8-6-5-7-18(21)24-19-13-16(15-26)9-11-20(19)27(25(24)28)34(29,30)23-12-10-17(31-2)14-22(23)32-3/h5-14,28H,4H2,1-3H3.
What are the key properties of 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-hydroxyindole-5-carbonitrile?
1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-hydroxyindole-5-carbonitrile has a molecular weight of 478.53 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-ethoxyphenyl)-2-hydroxyindole-5-carbonitrile is sourced from PubChem (CID 91804888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).