1-(benzenesulfonyl)-5-bromo-2-iodopyrrolo[2,3-b]pyridine;3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;3-[1-(benzenesulfonyl)-2-(3-hydroxyprop-1-ynyl)pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopropylbenzenesulfonamide;N-cyclopropyl-3-[2-(3-hydroxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide

C73H57Br2IN10O13S5 — CID 160514632

About 1-(benzenesulfonyl)-5-bromo-2-iodopyrrolo[2,3-b]pyridine;3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;3-[1-(benzenesulfonyl)-2-(3-hydroxyprop-1-ynyl)pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopropylbenzenesulfonamide;N-cyclopropyl-3-[2-(3-hydroxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide

1-(benzenesulfonyl)-5-bromo-2-iodopyrrolo[2,3-b]pyridine;3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;3-[1-(benzenesulfonyl)-2-(3-hydroxyprop-1-ynyl)pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopropylbenzenesulfonamide;N-cyclopropyl-3-[2-(3-hydroxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide (PubChem CID 160514632) has the molecular formula C73H57Br2IN10O13S5 and a molecular weight of 1729.36 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-bromo-2-iodopyrrolo[2,3-b]pyridine;3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;3-[1-(benzenesulfonyl)-2-(3-hydroxyprop-1-ynyl)pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopropylbenzenesulfonamide;N-cyclopropyl-3-[2-(3-hydroxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-5-bromo-2-iodopyrrolo[2,3-b]pyridine;3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;3-[1-(benzenesulfonyl)-2-(3-hydroxyprop-1-ynyl)pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopropylbenzenesulfonamide;N-cyclopropyl-3-[2-(3-hydroxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide
• PubChem CID: 160514632
• Molecular Formula: C73H57Br2IN10O13S5
• Molecular Weight: 1729.36 g/mol
• Exact Mass: 1726.01
• IUPAC Name: 1-(benzenesulfonyl)-5-bromo-2-iodopyrrolo[2,3-b]pyridine;3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;3-[1-(benzenesulfonyl)-2-(3-hydroxyprop-1-ynyl)pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopropylbenzenesulfonamide;N-cyclopropyl-3-[2-(3-hydroxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide
• SMILES: O=S(=O)(NC1CC1)c1cccc(-c2cnc3[nH]c(C#CCO)cc3c2)c1.O=S(=O)(NC1CC1)c1cccc(-c2cnc3c(c2)cc(C#CCO)n3S(=O)(=O)c2ccccc2)c1.O=S(=O)(c1ccccc1)n1c(C#CCO)cc2cc(Br)cnc21.O=S(=O)(c1ccccc1)n1c(I)cc2cc(Br)cnc21
• InChI: InChI=1S/C25H21N3O5S2.C19H17N3O3S.C16H11BrN2O3S.C13H8BrIN2O2S/c29-13-5-7-22-15-19-14-20(18-6-4-10-24(16-18)34(30,31)27-21-11-12-21)17-26-25(19)28(22)35(32,33)23-8-2-1-3-9-23;23-8-2-4-17-10-14-9-15(12-20-19(14)21-17)13-3-1-5-18(11-13)26(24,25)22-16-6-7-16;17-13-9-12-10-14(5-4-8-20)19(16(12)18-11-13)23(21,22)15-6-2-1-3-7-15;14-10-6-9-7-12(15)17(13(9)16-8-10)20(18,19)11-4-2-1-3-5-11/h1-4,6,8-10,14-17,21,27,29H,11-13H2;1,3,5,9-12,16,22-23H,6-8H2,(H,20,21);1-3,6-7,9-11,20H,8H2;1-8H
• InChIKey: QTMIAVVVPXUFHG-UHFFFAOYSA-N
• XLogP: 10.76
• TPSA: 337.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1729.36
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-bromo-2-iodopyrrolo[2,3-b]pyridine;3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;3-[1-(benzenesulfonyl)-2-(3-hydroxyprop-1-ynyl)pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopropylbenzenesulfonamide;N-cyclopropyl-3-[2-(3-hydroxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide?

The IUPAC name of 1-(benzenesulfonyl)-5-bromo-2-iodopyrrolo[2,3-b]pyridine;3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;3-[1-(benzenesulfonyl)-2-(3-hydroxyprop-1-ynyl)pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopropylbenzenesulfonamide;N-cyclopropyl-3-[2-(3-hydroxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide (CID 160514632) is 1-(benzenesulfonyl)-5-bromo-2-iodopyrrolo[2,3-b]pyridine;3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;3-[1-(benzenesulfonyl)-2-(3-hydroxyprop-1-ynyl)pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopropylbenzenesulfonamide;N-cyclopropyl-3-[2-(3-hydroxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide.

What is the SMILES notation for 1-(benzenesulfonyl)-5-bromo-2-iodopyrrolo[2,3-b]pyridine;3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;3-[1-(benzenesulfonyl)-2-(3-hydroxyprop-1-ynyl)pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopropylbenzenesulfonamide;N-cyclopropyl-3-[2-(3-hydroxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide?

The canonical SMILES for 1-(benzenesulfonyl)-5-bromo-2-iodopyrrolo[2,3-b]pyridine;3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;3-[1-(benzenesulfonyl)-2-(3-hydroxyprop-1-ynyl)pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopropylbenzenesulfonamide;N-cyclopropyl-3-[2-(3-hydroxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide is O=S(=O)(NC1CC1)c1cccc(-c2cnc3[nH]c(C#CCO)cc3c2)c1.O=S(=O)(NC1CC1)c1cccc(-c2cnc3c(c2)cc(C#CCO)n3S(=O)(=O)c2ccccc2)c1.O=S(=O)(c1ccccc1)n1c(C#CCO)cc2cc(Br)cnc21.O=S(=O)(c1ccccc1)n1c(I)cc2cc(Br)cnc21.

What is the InChIKey of 1-(benzenesulfonyl)-5-bromo-2-iodopyrrolo[2,3-b]pyridine;3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;3-[1-(benzenesulfonyl)-2-(3-hydroxyprop-1-ynyl)pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopropylbenzenesulfonamide;N-cyclopropyl-3-[2-(3-hydroxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide?

The InChIKey is QTMIAVVVPXUFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5S2.C19H17N3O3S.C16H11BrN2O3S.C13H8BrIN2O2S/c29-13-5-7-22-15-19-14-20(18-6-4-10-24(16-18)34(30,31)27-21-11-12-21)17-26-25(19)28(22)35(32,33)23-8-2-1-3-9-23;23-8-2-4-17-10-14-9-15(12-20-19(14)21-17)13-3-1-5-18(11-13)26(24,25)22-16-6-7-16;17-13-9-12-10-14(5-4-8-20)19(16(12)18-11-13)23(21,22)15-6-2-1-3-7-15;14-10-6-9-7-12(15)17(13(9)16-8-10)20(18,19)11-4-2-1-3-5-11/h1-4,6,8-10,14-17,21,27,29H,11-13H2;1,3,5,9-12,16,22-23H,6-8H2,(H,20,21);1-3,6-7,9-11,20H,8H2;1-8H.

What are the key properties of 1-(benzenesulfonyl)-5-bromo-2-iodopyrrolo[2,3-b]pyridine;3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;3-[1-(benzenesulfonyl)-2-(3-hydroxyprop-1-ynyl)pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopropylbenzenesulfonamide;N-cyclopropyl-3-[2-(3-hydroxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide?

1-(benzenesulfonyl)-5-bromo-2-iodopyrrolo[2,3-b]pyridine;3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;3-[1-(benzenesulfonyl)-2-(3-hydroxyprop-1-ynyl)pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopropylbenzenesulfonamide;N-cyclopropyl-3-[2-(3-hydroxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide has a molecular weight of 1729.36 g/mol, XLogP of 10.76, 14 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-5-bromo-2-iodopyrrolo[2,3-b]pyridine;3-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-yn-1-ol;3-[1-(benzenesulfonyl)-2-(3-hydroxyprop-1-ynyl)pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopropylbenzenesulfonamide;N-cyclopropyl-3-[2-(3-hydroxyprop-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide is sourced from PubChem (CID 160514632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).