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

C128H87BrClI2N19O18S5 — CID 159501521

About 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

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 (PubChem CID 159501521) has the molecular formula C128H87BrClI2N19O18S5 and a molecular weight of 2708.72 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159501521
• Molecular Formula: C128H87BrClI2N19O18S5
• Molecular Weight: 2708.72 g/mol
• Exact Mass: 2705.20
• IUPAC Name: 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
• SMILES: Cl.N#Cc1cnc2[nH]cc(I)c2c1.N#Cc1cnc2[nH]ccc2c1.N#Cc1cnc2c(c1)c(-c1ccoc1)cn2S(=O)(=O)c1ccccc1.N#Cc1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1.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
• InChI: InChI=1S/2C32H22N2O5S.C18H11N3O3S.C16H14BrN3O3S.C14H8IN3O2S.C8H4IN3.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;19-9-13-8-16-17(14-6-7-24-12-14)11-21(18(16)20-10-13)25(22,23)15-4-2-1-3-5-15;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;15-13-9-18(14-12(13)6-10(7-16)8-17-14)21(19,20)11-4-2-1-3-5-11;9-7-4-12-8-6(7)1-5(2-10)3-11-8;9-4-6-3-7-1-2-10-8(7)11-5-6;/h2*1-21H,(H,35,36);1-8,10-12H;3-10,18H,2H2,1H3;1-6,8-9H;1,3-4H,(H,11,12);1-3,5H,(H,10,11);1H/b;;;18-15-
• InChIKey: ZMDOPCNIVJBTBD-VTXOZAMOSA-N
• XLogP: 29.30
• TPSA: 520.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 35
• Rotatable Bonds: 27
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2708.72
LogP ≤ 5	29.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cl.N#Cc1cnc2[nH]cc(I)c2c1.N#Cc1cnc2[nH]ccc2c1.N#Cc1cnc2c(c1)c(-c1ccoc1)cn2S(=O)(=O)c1ccccc1.N#Cc1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1.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.

What is the InChIKey of 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?

The InChIKey is ZMDOPCNIVJBTBD-VTXOZAMOSA-N. The full InChI is InChI=1S/2C32H22N2O5S.C18H11N3O3S.C16H14BrN3O3S.C14H8IN3O2S.C8H4IN3.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;19-9-13-8-16-17(14-6-7-24-12-14)11-21(18(16)20-10-13)25(22,23)15-4-2-1-3-5-15;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;15-13-9-18(14-12(13)6-10(7-16)8-17-14)21(19,20)11-4-2-1-3-5-11;9-7-4-12-8-6(7)1-5(2-10)3-11-8;9-4-6-3-7-1-2-10-8(7)11-5-6;/h2*1-21H,(H,35,36);1-8,10-12H;3-10,18H,2H2,1H3;1-6,8-9H;1,3-4H,(H,11,12);1-3,5H,(H,10,11);1H/b;;;18-15-;;;;.

What are the key properties of 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?

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 has a molecular weight of 2708.72 g/mol, XLogP of 29.30, 27 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159501521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).