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

C82H60Br2ClI3N16O11S4 — CID 162189044

About 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

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 (PubChem CID 162189044) has the molecular formula C82H60Br2ClI3N16O11S4 and a molecular weight of 2149.72 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162189044
• Molecular Formula: C82H60Br2ClI3N16O11S4
• Molecular Weight: 2149.72 g/mol
• Exact Mass: 2145.87
• IUPAC Name: 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
• SMILES: Brc1cnc2[nH]cc(I)c2c1.C.Cc1cn(S(=O)(=O)c2ccccc2)c2ncc(Br)cc12.Cl.N#Cc1cnc2[nH]cc(I)c2c1.N#Cc1cnc2c(c1)c(-c1ccoc1)cn2S(=O)(=O)c1ccccc1.N#Cc1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1.[H]/N=C(\OCC)c1cnc2c(c1)c(-c1ccoc1)cn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C20H17N3O4S.C18H11N3O3S.C14H11BrN2O2S.C14H8IN3O2S.C8H4IN3.C7H4BrIN2.CH4.ClH/c1-2-27-19(21)15-10-17-18(14-8-9-26-13-14)12-23(20(17)22-11-15)28(24,25)16-6-4-3-5-7-16;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;1-10-9-17(14-13(10)7-11(15)8-16-14)20(18,19)12-5-3-2-4-6-12;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;8-4-1-5-6(9)3-11-7(5)10-2-4;;/h3-13,21H,2H2,1H3;1-8,10-12H;2-9H,1H3;1-6,8-9H;1,3-4H,(H,11,12);1-3H,(H,10,11);1H4;1H/b21-19-
• InChIKey: OIGUOKICMHQZMO-XQACOPGNSA-N
• XLogP: 19.42
• TPSA: 395.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 12
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2149.72
LogP ≤ 5	19.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Brc1cnc2[nH]cc(I)c2c1.C.Cc1cn(S(=O)(=O)c2ccccc2)c2ncc(Br)cc12.Cl.N#Cc1cnc2[nH]cc(I)c2c1.N#Cc1cnc2c(c1)c(-c1ccoc1)cn2S(=O)(=O)c1ccccc1.N#Cc1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1.[H]/N=C(\OCC)c1cnc2c(c1)c(-c1ccoc1)cn2S(=O)(=O)c1ccccc1.

What is the InChIKey of 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?

The InChIKey is OIGUOKICMHQZMO-XQACOPGNSA-N. The full InChI is InChI=1S/C20H17N3O4S.C18H11N3O3S.C14H11BrN2O2S.C14H8IN3O2S.C8H4IN3.C7H4BrIN2.CH4.ClH/c1-2-27-19(21)15-10-17-18(14-8-9-26-13-14)12-23(20(17)22-11-15)28(24,25)16-6-4-3-5-7-16;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;1-10-9-17(14-13(10)7-11(15)8-16-14)20(18,19)12-5-3-2-4-6-12;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;8-4-1-5-6(9)3-11-7(5)10-2-4;;/h3-13,21H,2H2,1H3;1-8,10-12H;2-9H,1H3;1-6,8-9H;1,3-4H,(H,11,12);1-3H,(H,10,11);1H4;1H/b21-19-;;;;;;;.

What are the key properties of 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?

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 has a molecular weight of 2149.72 g/mol, XLogP of 19.42, 12 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 162189044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).