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

C31H21FN2O3S — CID 59812094

IUPAC3-(3-fluorophenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
SMILESFc1cccc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4Oc4ccccc4)cc23)c1
InChIInChI=1S/C31H21FN2O3S/c32-24-11-9-10-22(18-24)29-21-34(36-37-38-26-14-5-2-6-15-26)31-28(29)19-23(20-33-31)27-16-7-8-17-30(27)35-25-12-3-1-4-13-25/h1-21H
InChIKeyVPTDYRJEZGHUPL-UHFFFAOYSA-N
MW520.59 g/mol
LogP8.37
Rot. Bonds8

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

3-(3-fluorophenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine (PubChem CID 59812094) has the molecular formula C31H21FN2O3S and a molecular weight of 520.59 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(3-fluorophenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
PubChem CID59812094
Molecular FormulaC31H21FN2O3S
Molecular Weight520.59 g/mol
Exact Mass520.13
IUPAC Name3-(3-fluorophenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
SMILESFc1cccc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4Oc4ccccc4)cc23)c1
InChIInChI=1S/C31H21FN2O3S/c32-24-11-9-10-22(18-24)29-21-34(36-37-38-26-14-5-2-6-15-26)31-28(29)19-23(20-33-31)27-16-7-8-17-30(27)35-25-12-3-1-4-13-25/h1-21H
InChIKeyVPTDYRJEZGHUPL-UHFFFAOYSA-N
XLogP8.37
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 58.37
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(3-fluorophenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine (CID 59812094) is 3-(3-fluorophenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(3-fluorophenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(3-fluorophenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine is Fc1cccc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4Oc4ccccc4)cc23)c1.
What is the InChIKey of 3-(3-fluorophenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?
The InChIKey is VPTDYRJEZGHUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21FN2O3S/c32-24-11-9-10-22(18-24)29-21-34(36-37-38-26-14-5-2-6-15-26)31-28(29)19-23(20-33-31)27-16-7-8-17-30(27)35-25-12-3-1-4-13-25/h1-21H.
What are the key properties of 3-(3-fluorophenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?
3-(3-fluorophenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine has a molecular weight of 520.59 g/mol, XLogP of 8.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59812094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).