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

C32H24N2O4S — CID 59812209

IUPAC3-(3-methoxyphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
SMILESCOc1cccc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4Oc4ccccc4)cc23)c1
InChIInChI=1S/C32H24N2O4S/c1-35-26-14-10-11-23(19-26)30-22-34(37-38-39-27-15-6-3-7-16-27)32-29(30)20-24(21-33-32)28-17-8-9-18-31(28)36-25-12-4-2-5-13-25/h2-22H,1H3
InChIKeyNFCCTAKZSXVPEU-UHFFFAOYSA-N
MW532.62 g/mol
LogP8.24
Rot. Bonds9

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

3-(3-methoxyphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine (PubChem CID 59812209) has the molecular formula C32H24N2O4S and a molecular weight of 532.62 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
PubChem CID59812209
Molecular FormulaC32H24N2O4S
Molecular Weight532.62 g/mol
Exact Mass532.15
IUPAC Name3-(3-methoxyphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
SMILESCOc1cccc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4Oc4ccccc4)cc23)c1
InChIInChI=1S/C32H24N2O4S/c1-35-26-14-10-11-23(19-26)30-22-34(37-38-39-27-15-6-3-7-16-27)32-29(30)20-24(21-33-32)28-17-8-9-18-31(28)36-25-12-4-2-5-13-25/h2-22H,1H3
InChIKeyNFCCTAKZSXVPEU-UHFFFAOYSA-N
XLogP8.24
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.62
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[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
5-(2-Phenoxyphenyl)-1-phenylsulfanylperoxy-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine
CID 59811948
3-(4-Fluorophenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
CID 59811954
5-(2-Phenoxyphenyl)-1-phenylsulfanylperoxy-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine
CID 59811990
3-(3-Fluorophenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
CID 59812094
5-(2-phenoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 59812124
3-(2-Fluorophenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
CID 59812203
3-(3-Fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfinyl-5-phenylpyrrolo[2,3-b]pyridine
CID 70322075
3-(3-fluoro-5-phenylmethoxyphenyl)-5-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 72943693

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(3-methoxyphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine (CID 59812209) is 3-(3-methoxyphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(3-methoxyphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(3-methoxyphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine is COc1cccc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4Oc4ccccc4)cc23)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?
The InChIKey is NFCCTAKZSXVPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N2O4S/c1-35-26-14-10-11-23(19-26)30-22-34(37-38-39-27-15-6-3-7-16-27)32-29(30)20-24(21-33-32)28-17-8-9-18-31(28)36-25-12-4-2-5-13-25/h2-22H,1H3.
What are the key properties of 3-(3-methoxyphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?
3-(3-methoxyphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine has a molecular weight of 532.62 g/mol, XLogP of 8.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59812209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).