3-(2-chlorophenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(3-fluorophenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(3-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine — IUPAC name, SMILES, InChIKey & properties

Name: 3-(2-chlorophenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(3-fluorophenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(3-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-(2-chlorophenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(3-fluorophenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(3-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine

3-(2-chlorophenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(3-fluorophenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(3-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine (PubChem CID 157278774) has the molecular formula C128H94ClFN10O13S5 and a molecular weight of 2195.00 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(3-fluorophenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(3-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name	3-(2-chlorophenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(3-fluorophenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(3-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
PubChem CID	157278774
Molecular Formula	C128H94ClFN10O13S5
Molecular Weight	2195.00 g/mol
Exact Mass	2192.53
IUPAC Name	3-(2-chlorophenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(3-fluorophenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(3-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
SMILES	COc1ccc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4)cc23)cc1.COc1cccc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4)cc23)c1.COc1ccccc1-c1cn(OOSc2ccccc2)c2ncc(-c3ccccc3)cc12.Clc1ccccc1-c1cn(OOSc2ccccc2)c2ncc(-c3ccccc3)cc12.Fc1cccc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4)cc23)c1
InChI	InChI=1S/3C26H20N2O3S.C25H17ClN2O2S.C25H17FN2O2S/c1-29-25-15-9-8-14-22(25)24-18-28(30-31-32-21-12-6-3-7-13-21)26-23(24)16-20(17-27-26)19-10-4-2-5-11-19;1-29-22-12-8-11-20(15-22)25-18-28(30-31-32-23-13-6-3-7-14-23)26-24(25)16-21(17-27-26)19-9-4-2-5-10-19;1-29-22-14-12-20(13-15-22)25-18-28(30-31-32-23-10-6-3-7-11-23)26-24(25)16-21(17-27-26)19-8-4-2-5-9-19;26-24-14-8-7-13-21(24)23-17-28(29-30-31-20-11-5-2-6-12-20)25-22(23)15-19(16-27-25)18-9-3-1-4-10-18;26-21-11-7-10-19(14-21)24-17-28(29-30-31-22-12-5-2-6-13-22)25-23(24)15-20(16-27-25)18-8-3-1-4-9-18/h32-18H,1H3;21-17H
InChIKey	AZKKLGFQWHZWAH-UHFFFAOYSA-N
XLogP	33.01
TPSA	209.09 Å²
H-Bond Donors
H-Bond Acceptors	28
Rotatable Bonds	33
Heavy Atoms	158
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2195.00
LogP ≤ 5	33.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

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'}

Analyze 3-(2-chlorophenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(3-fluorophenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(3-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(3-fluorophenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(3-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?

The IUPAC name of 3-(2-chlorophenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(3-fluorophenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(3-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine (CID 157278774) is 3-(2-chlorophenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(3-fluorophenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(3-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-(2-chlorophenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(3-fluorophenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(3-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-(2-chlorophenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(3-fluorophenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(3-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine is COc1ccc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4)cc23)cc1.COc1cccc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4)cc23)c1.COc1ccccc1-c1cn(OOSc2ccccc2)c2ncc(-c3ccccc3)cc12.Clc1ccccc1-c1cn(OOSc2ccccc2)c2ncc(-c3ccccc3)cc12.Fc1cccc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4)cc23)c1.

What is the InChIKey of 3-(2-chlorophenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(3-fluorophenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(3-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?

The InChIKey is AZKKLGFQWHZWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C26H20N2O3S.C25H17ClN2O2S.C25H17FN2O2S/c1-29-25-15-9-8-14-22(25)24-18-28(30-31-32-21-12-6-3-7-13-21)26-23(24)16-20(17-27-26)19-10-4-2-5-11-19;1-29-22-12-8-11-20(15-22)25-18-28(30-31-32-23-13-6-3-7-14-23)26-24(25)16-21(17-27-26)19-9-4-2-5-10-19;1-29-22-14-12-20(13-15-22)25-18-28(30-31-32-23-10-6-3-7-11-23)26-24(25)16-21(17-27-26)19-8-4-2-5-9-19;26-24-14-8-7-13-21(24)23-17-28(29-30-31-20-11-5-2-6-12-20)25-22(23)15-19(16-27-25)18-9-3-1-4-10-18;26-21-11-7-10-19(14-21)24-17-28(29-30-31-22-12-5-2-6-13-22)25-23(24)15-20(16-27-25)18-8-3-1-4-9-18/h3*2-18H,1H3;2*1-17H.

What are the key properties of 3-(2-chlorophenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(3-fluorophenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(3-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?

Where does this data come from?

All data for 3-(2-chlorophenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(3-fluorophenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(3-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-methoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine is sourced from PubChem (CID 157278774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).