5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine

C32H21F3N2O4S — CID 59811990

IUPAC5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine
SMILESFC(F)(F)Oc1ccc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1
InChIInChI=1S/C32H21F3N2O4S/c33-32(34,35)39-25-17-15-22(16-18-25)29-21-37(40-41-42-26-11-5-2-6-12-26)31-28(29)19-23(20-36-31)27-13-7-8-14-30(27)38-24-9-3-1-4-10-24/h1-21H
InChIKeyPIHSQFFFQJFWNA-UHFFFAOYSA-N
MW586.59 g/mol
LogP9.13
Rot. Bonds9

About 5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine

5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine (PubChem CID 59811990) has the molecular formula C32H21F3N2O4S and a molecular weight of 586.59 g/mol. Its IUPAC name is 5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine
PubChem CID59811990
Molecular FormulaC32H21F3N2O4S
Molecular Weight586.59 g/mol
Exact Mass586.12
IUPAC Name5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine
SMILESFC(F)(F)Oc1ccc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1
InChIInChI=1S/C32H21F3N2O4S/c33-32(34,35)39-25-17-15-22(16-18-25)29-21-37(40-41-42-26-11-5-2-6-12-26)31-28(29)19-23(20-36-31)27-13-7-8-14-30(27)38-24-9-3-1-4-10-24/h1-21H
InChIKeyPIHSQFFFQJFWNA-UHFFFAOYSA-N
XLogP9.13
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.59
LogP ≤ 59.13
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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Frequently Asked Questions

What is the IUPAC name of 5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine (CID 59811990) is 5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine is FC(F)(F)Oc1ccc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1.
What is the InChIKey of 5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine?
The InChIKey is PIHSQFFFQJFWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21F3N2O4S/c33-32(34,35)39-25-17-15-22(16-18-25)29-21-37(40-41-42-26-11-5-2-6-12-26)31-28(29)19-23(20-36-31)27-13-7-8-14-30(27)38-24-9-3-1-4-10-24/h1-21H.
What are the key properties of 5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine?
5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine has a molecular weight of 586.59 g/mol, XLogP of 9.13, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenoxyphenyl)-1-phenylsulfanylperoxy-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59811990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).