3-methyl-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine

C26H20N2O3S — CID 58758539

IUPAC3-methyl-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
SMILESCc1cn(OOSc2ccccc2)c2ncc(-c3ccccc3Oc3ccccc3)cc12
InChIInChI=1S/C26H20N2O3S/c1-19-18-28(30-31-32-22-12-6-3-7-13-22)26-24(19)16-20(17-27-26)23-14-8-9-15-25(23)29-21-10-4-2-5-11-21/h2-18H,1H3
InChIKeyYPECYADCMFKMHK-UHFFFAOYSA-N
MW440.52 g/mol
LogP6.87
Rot. Bonds7

About 3-methyl-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine

3-methyl-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine (PubChem CID 58758539) has the molecular formula C26H20N2O3S and a molecular weight of 440.52 g/mol. Its IUPAC name is 3-methyl-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-methyl-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
PubChem CID58758539
Molecular FormulaC26H20N2O3S
Molecular Weight440.52 g/mol
Exact Mass440.12
IUPAC Name3-methyl-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
SMILESCc1cn(OOSc2ccccc2)c2ncc(-c3ccccc3Oc3ccccc3)cc12
InChIInChI=1S/C26H20N2O3S/c1-19-18-28(30-31-32-22-12-6-3-7-13-22)26-24(19)16-20(17-27-26)23-14-8-9-15-25(23)29-21-10-4-2-5-11-21/h2-18H,1H3
InChIKeyYPECYADCMFKMHK-UHFFFAOYSA-N
XLogP6.87
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 56.87
H-Bond Donors ≤ 50
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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Related Compounds

3-phenyl-5-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 72792688
5-(2-Phenoxy-phenyl)-1h-pyrrolo[2,3-b]pyridine
CID 57830159
1-(4-Methoxybenzenesulfonyl)-4-{1-methyl-1H-pyrrolo[2,3-B]pyridin-3-YL}-1,2,3,6-tetrahydropyridine
CID 53161176
4-{1-Ethyl-1H-pyrrolo[2,3-B]pyridin-3-YL}-1-(4-methoxybenzenesulfonyl)-1,2,3,6-tetrahydropyridine
CID 53161201
3-{1-[(4-ethoxyphenyl)sulfonyl]-1,2,3,6-tetrahydropyridin-4-yl}-1-isopropyl-1H-pyrrolo[2,3-b]pyridine
CID 71840183
3-[3-fluoro-4-(methyloxy)phenyl]-1-[(4-methylphenyl)sulfonyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine
CID 57871070
1-Methyl-5-(2-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine
CID 58758518
3-(4-Fluorophenyl)-1-methyl-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine
CID 58758536
1-Methyl-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine
CID 58758565
3-(4-fluorophenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 59811908
3-(3-fluorophenyl)-5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 59811941
5-(2-Phenoxyphenyl)-1-phenylsulfanylperoxy-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine
CID 59811948

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?
The IUPAC name of 3-methyl-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine (CID 58758539) is 3-methyl-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-methyl-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-methyl-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine is Cc1cn(OOSc2ccccc2)c2ncc(-c3ccccc3Oc3ccccc3)cc12.
What is the InChIKey of 3-methyl-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?
The InChIKey is YPECYADCMFKMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O3S/c1-19-18-28(30-31-32-22-12-6-3-7-13-22)26-24(19)16-20(17-27-26)23-14-8-9-15-25(23)29-21-10-4-2-5-11-21/h2-18H,1H3.
What are the key properties of 3-methyl-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?
3-methyl-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine has a molecular weight of 440.52 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58758539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).