3-dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine-3-carboximidate;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;hydrochloride

C142H101BrClN11O19S5 — CID 160762017

IUPAC3-dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine-3-carboximidate;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;hydrochloride
SMILESCl.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(Oc2ccc(-c3cn(OOSc4ccccc4)c4ncc(-c5ccccc5)cc34)cc2)cc1.c1ccc(SOOn2cc(-c3cccc4c3oc3ccccc34)c3cc(-c4ccccc4)cnc32)cc1
InChIInChI=1S/2C32H22N2O5S.C31H20N2O3S.C31H22N2O3S.C16H14BrN3O3S.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;1-3-10-21(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;/h2*1-21H,(H,35,36);1-20H;1-22H;3-10,18H,2H2,1H3;1H/b;;;;18-15-;
InChIKeyLCPBMAKUWJYTCK-YMCBIXPUSA-N
MW2541.12 g/mol
LogP36.24
Rot. Bonds36

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-(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;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-(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;hydrochloride (PubChem CID 160762017) has the molecular formula C142H101BrClN11O19S5 and a molecular weight of 2541.12 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-(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;hydrochloride.

Molecular Properties

Compound Name3-dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine-3-carboximidate;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;hydrochloride
PubChem CID160762017
Molecular FormulaC142H101BrClN11O19S5
Molecular Weight2541.12 g/mol
Exact Mass2537.48
IUPAC Name3-dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine-3-carboximidate;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;hydrochloride
SMILESCl.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(Oc2ccc(-c3cn(OOSc4ccccc4)c4ncc(-c5ccccc5)cc34)cc2)cc1.c1ccc(SOOn2cc(-c3cccc4c3oc3ccccc34)c3cc(-c4ccccc4)cnc32)cc1
InChIInChI=1S/2C32H22N2O5S.C31H20N2O3S.C31H22N2O3S.C16H14BrN3O3S.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;1-3-10-21(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;/h2*1-21H,(H,35,36);1-20H;1-22H;3-10,18H,2H2,1H3;1H/b;;;;18-15-;
InChIKeyLCPBMAKUWJYTCK-YMCBIXPUSA-N
XLogP36.24
TPSA345.59 Ų
H-Bond Donors3
H-Bond Acceptors32
Rotatable Bonds36
Heavy Atoms179
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002541.12
LogP ≤ 536.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1032

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'}

Analyze 3-dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine-3-carboximidate;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;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3-dibenzofuran-4-yl-5-phenyl-1H-pyrrolo[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-(phenoxymethyl)phenyl]-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;3-(4-phenoxyphenyl)-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
CID 157318931
1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile;1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridine-5-carbonitrile;ethyl 1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridine-3-carboximidate;3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;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 159501521
3-Dibenzofuran-4-yl-5-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;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
CID 159990616
5-bromo-3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;[2-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanol;(2-methoxyphenyl)boronic acid;3-(2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;3-(2-methoxyphenyl)-5-(5-methylfuran-2-yl)-1H-pyrrolo[2,3-b]pyridine;(5-methylfuran-2-yl)boronic acid
CID 161923161
1-(benzenesulfonyl)-5-bromo-3-methylpyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carbonitrile;1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridine-5-carbonitrile;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-3-(furan-3-yl)pyrrolo[2,3-b]pyridine-5-carboximidate;3-iodo-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile;methane;hydrochloride
CID 162189044

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-(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;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-(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;hydrochloride (CID 160762017) 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-(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;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-(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;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-(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;hydrochloride is Cl.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(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-(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;hydrochloride?
The InChIKey is LCPBMAKUWJYTCK-YMCBIXPUSA-N. The full InChI is InChI=1S/2C32H22N2O5S.C31H20N2O3S.C31H22N2O3S.C16H14BrN3O3S.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;1-3-10-21(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;/h2*1-21H,(H,35,36);1-20H;1-22H;3-10,18H,2H2,1H3;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-(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;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-(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;hydrochloride has a molecular weight of 2541.12 g/mol, XLogP of 36.24, 36 rotatable bonds, 3 hydrogen bond donors, and 32 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-(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;hydrochloride is sourced from PubChem (CID 160762017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).