3-dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine-3-carboximidate;3-[2-(phenoxymethyl)phenyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride

C182H130BrClN16O22S6 — CID 157198599

About 3-dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine-3-carboximidate;3-[2-(phenoxymethyl)phenyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride

3-dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine-3-carboximidate;3-[2-(phenoxymethyl)phenyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride (PubChem CID 157198599) has the molecular formula C182H130BrClN16O22S6 and a molecular weight of 3200.89 g/mol. Its IUPAC name is 3-dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine-3-carboximidate;3-[2-(phenoxymethyl)phenyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride.

Molecular Properties

• Compound Name: 3-dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine-3-carboximidate;3-[2-(phenoxymethyl)phenyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride
• PubChem CID: 157198599
• Molecular Formula: C182H130BrClN16O22S6
• Molecular Weight: 3200.89 g/mol
• Exact Mass: 3196.67
• IUPAC Name: 3-dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine-3-carboximidate;3-[2-(phenoxymethyl)phenyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride
• SMILES: Cl.N#Cc1cnc2[nH]ccc2c1.O=C(O)c1ccc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1.O=C(O)c1cccc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4Oc4ccccc4)cc23)c1.[H]/N=C(\OCC)c1cn(S(=O)(=O)c2ccccc2)c2ncc(Br)cc12.c1ccc(OCc2ccccc2-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4)cc23)cc1.c1ccc(Oc2ccc(-c3cn(OOSc4ccccc4)c4ncc(-c5ccccc5)cc34)cc2)cc1.c1ccc(SOOn2cc(-c3cccc4c3oc3ccccc34)c3cc(-c4ccccc4)cnc32)cc1
• InChI: InChI=1S/2C32H22N2O5S.C32H24N2O3S.C31H20N2O3S.C31H22N2O3S.C16H14BrN3O3S.C8H5N3.ClH/c35-32(36)23-11-9-10-22(18-23)29-21-34(38-39-40-26-14-5-2-6-15-26)31-28(29)19-24(20-33-31)27-16-7-8-17-30(27)37-25-12-3-1-4-13-25;35-32(36)23-17-15-22(16-18-23)29-21-34(38-39-40-26-11-5-2-6-12-26)31-28(29)19-24(20-33-31)27-13-7-8-14-30(27)37-25-9-3-1-4-10-25;1-4-12-24(13-5-1)26-20-30-31(29-19-11-10-14-25(29)23-35-27-15-6-2-7-16-27)22-34(32(30)33-21-26)36-37-38-28-17-8-3-9-18-28;1-3-10-21(11-4-1)22-18-27-28(26-16-9-15-25-24-14-7-8-17-29(24)34-30(25)26)20-33(31(27)32-19-22)35-36-37-23-12-5-2-6-13-23;1-4-10-23(11-5-1)25-20-29-30(24-16-18-27(19-17-24)34-26-12-6-2-7-13-26)22-33(31(29)32-21-25)35-36-37-28-14-8-3-9-15-28;1-2-23-15(18)14-10-20(16-13(14)8-11(17)9-19-16)24(21,22)12-6-4-3-5-7-12;9-4-6-3-7-1-2-10-8(7)11-5-6;/h2*1-21H,(H,35,36);1-22H,23H2;1-20H;1-22H;3-10,18H,2H2,1H3;1-3,5H,(H,10,11);1H/b;;;;;18-15-
• InChIKey: DTFCDRSSVMNLSM-KMUCTWRWSA-N
• XLogP: 45.69
• TPSA: 443.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 40
• Rotatable Bonds: 45
• Heavy Atoms: 228
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3200.89
LogP ≤ 5	45.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine-3-carboximidate;3-[2-(phenoxymethyl)phenyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride?

The IUPAC name of 3-dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine-3-carboximidate;3-[2-(phenoxymethyl)phenyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride (CID 157198599) is 3-dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine-3-carboximidate;3-[2-(phenoxymethyl)phenyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride.

What is the SMILES notation for 3-dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine-3-carboximidate;3-[2-(phenoxymethyl)phenyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride?

The canonical SMILES for 3-dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine-3-carboximidate;3-[2-(phenoxymethyl)phenyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride is Cl.N#Cc1cnc2[nH]ccc2c1.O=C(O)c1ccc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4Oc4ccccc4)cc23)cc1.O=C(O)c1cccc(-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4Oc4ccccc4)cc23)c1.[H]/N=C(\OCC)c1cn(S(=O)(=O)c2ccccc2)c2ncc(Br)cc12.c1ccc(OCc2ccccc2-c2cn(OOSc3ccccc3)c3ncc(-c4ccccc4)cc23)cc1.c1ccc(Oc2ccc(-c3cn(OOSc4ccccc4)c4ncc(-c5ccccc5)cc34)cc2)cc1.c1ccc(SOOn2cc(-c3cccc4c3oc3ccccc34)c3cc(-c4ccccc4)cnc32)cc1.

What is the InChIKey of 3-dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine-3-carboximidate;3-[2-(phenoxymethyl)phenyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride?

The InChIKey is DTFCDRSSVMNLSM-KMUCTWRWSA-N. The full InChI is InChI=1S/2C32H22N2O5S.C32H24N2O3S.C31H20N2O3S.C31H22N2O3S.C16H14BrN3O3S.C8H5N3.ClH/c35-32(36)23-11-9-10-22(18-23)29-21-34(38-39-40-26-14-5-2-6-15-26)31-28(29)19-24(20-33-31)27-16-7-8-17-30(27)37-25-12-3-1-4-13-25;35-32(36)23-17-15-22(16-18-23)29-21-34(38-39-40-26-11-5-2-6-12-26)31-28(29)19-24(20-33-31)27-13-7-8-14-30(27)37-25-9-3-1-4-10-25;1-4-12-24(13-5-1)26-20-30-31(29-19-11-10-14-25(29)23-35-27-15-6-2-7-16-27)22-34(32(30)33-21-26)36-37-38-28-17-8-3-9-18-28;1-3-10-21(11-4-1)22-18-27-28(26-16-9-15-25-24-14-7-8-17-29(24)34-30(25)26)20-33(31(27)32-19-22)35-36-37-23-12-5-2-6-13-23;1-4-10-23(11-5-1)25-20-29-30(24-16-18-27(19-17-24)34-26-12-6-2-7-13-26)22-33(31(29)32-21-25)35-36-37-28-14-8-3-9-15-28;1-2-23-15(18)14-10-20(16-13(14)8-11(17)9-19-16)24(21,22)12-6-4-3-5-7-12;9-4-6-3-7-1-2-10-8(7)11-5-6;/h2*1-21H,(H,35,36);1-22H,23H2;1-20H;1-22H;3-10,18H,2H2,1H3;1-3,5H,(H,10,11);1H/b;;;;;18-15-;;.

What are the key properties of 3-dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine-3-carboximidate;3-[2-(phenoxymethyl)phenyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride?

3-dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine-3-carboximidate;3-[2-(phenoxymethyl)phenyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride has a molecular weight of 3200.89 g/mol, XLogP of 45.69, 45 rotatable bonds, 4 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 3-dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine-3-carboximidate;3-[2-(phenoxymethyl)phenyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;4-[5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-3-yl]benzoic acid;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;hydrochloride is sourced from PubChem (CID 157198599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).