[1-(cyclohexylmethyl)-6-(4-methylperoxysulfanylphenyl)pyrrolo[2,3-b]pyridin-3-yl]methanol

C22H26N2O3S — CID 58759122

IUPAC[1-(cyclohexylmethyl)-6-(4-methylperoxysulfanylphenyl)pyrrolo[2,3-b]pyridin-3-yl]methanol
SMILESCOOSc1ccc(-c2ccc3c(CO)cn(CC4CCCCC4)c3n2)cc1
InChIInChI=1S/C22H26N2O3S/c1-26-27-28-19-9-7-17(8-10-19)21-12-11-20-18(15-25)14-24(22(20)23-21)13-16-5-3-2-4-6-16/h7-12,14,16,25H,2-6,13,15H2,1H3
InChIKeyAGFITGBZVPEIIE-UHFFFAOYSA-N
MW398.53 g/mol
LogP5.36
Rot. Bonds7

About [1-(cyclohexylmethyl)-6-(4-methylperoxysulfanylphenyl)pyrrolo[2,3-b]pyridin-3-yl]methanol

[1-(cyclohexylmethyl)-6-(4-methylperoxysulfanylphenyl)pyrrolo[2,3-b]pyridin-3-yl]methanol (PubChem CID 58759122) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is [1-(cyclohexylmethyl)-6-(4-methylperoxysulfanylphenyl)pyrrolo[2,3-b]pyridin-3-yl]methanol.

Molecular Properties

Compound Name[1-(cyclohexylmethyl)-6-(4-methylperoxysulfanylphenyl)pyrrolo[2,3-b]pyridin-3-yl]methanol
PubChem CID58759122
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name[1-(cyclohexylmethyl)-6-(4-methylperoxysulfanylphenyl)pyrrolo[2,3-b]pyridin-3-yl]methanol
SMILESCOOSc1ccc(-c2ccc3c(CO)cn(CC4CCCCC4)c3n2)cc1
InChIInChI=1S/C22H26N2O3S/c1-26-27-28-19-9-7-17(8-10-19)21-12-11-20-18(15-25)14-24(22(20)23-21)13-16-5-3-2-4-6-16/h7-12,14,16,25H,2-6,13,15H2,1H3
InChIKeyAGFITGBZVPEIIE-UHFFFAOYSA-N
XLogP5.36
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylmethyl)-6-(4-methylperoxysulfanylphenyl)pyrrolo[2,3-b]pyridin-3-yl]methanol?
The IUPAC name of [1-(cyclohexylmethyl)-6-(4-methylperoxysulfanylphenyl)pyrrolo[2,3-b]pyridin-3-yl]methanol (CID 58759122) is [1-(cyclohexylmethyl)-6-(4-methylperoxysulfanylphenyl)pyrrolo[2,3-b]pyridin-3-yl]methanol.
What is the SMILES notation for [1-(cyclohexylmethyl)-6-(4-methylperoxysulfanylphenyl)pyrrolo[2,3-b]pyridin-3-yl]methanol?
The canonical SMILES for [1-(cyclohexylmethyl)-6-(4-methylperoxysulfanylphenyl)pyrrolo[2,3-b]pyridin-3-yl]methanol is COOSc1ccc(-c2ccc3c(CO)cn(CC4CCCCC4)c3n2)cc1.
What is the InChIKey of [1-(cyclohexylmethyl)-6-(4-methylperoxysulfanylphenyl)pyrrolo[2,3-b]pyridin-3-yl]methanol?
The InChIKey is AGFITGBZVPEIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-26-27-28-19-9-7-17(8-10-19)21-12-11-20-18(15-25)14-24(22(20)23-21)13-16-5-3-2-4-6-16/h7-12,14,16,25H,2-6,13,15H2,1H3.
What are the key properties of [1-(cyclohexylmethyl)-6-(4-methylperoxysulfanylphenyl)pyrrolo[2,3-b]pyridin-3-yl]methanol?
[1-(cyclohexylmethyl)-6-(4-methylperoxysulfanylphenyl)pyrrolo[2,3-b]pyridin-3-yl]methanol has a molecular weight of 398.53 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylmethyl)-6-(4-methylperoxysulfanylphenyl)pyrrolo[2,3-b]pyridin-3-yl]methanol is sourced from PubChem (CID 58759122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).