1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C77H70Br2IN11O10S3 — CID 158572097

About 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 158572097) has the molecular formula C77H70Br2IN11O10S3 and a molecular weight of 1692.39 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 158572097
• Molecular Formula: C77H70Br2IN11O10S3
• Molecular Weight: 1692.39 g/mol
• Exact Mass: 1689.19
• IUPAC Name: 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCN(C5COC5)CC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.O=S(=O)(c1ccccc1)n1c(-c2ccc(N3CCN(C4COC4)CC3)cc2)cc2c(Br)ccnc21.O=S(=O)(c1ccccc1)n1c(I)cc2c(Br)ccnc21
• InChI: InChI=1S/C38H37N5O5S.C26H25BrN4O3S.C13H8BrIN2O2S/c39-24-29-22-28(8-11-37(29)48-32-13-20-46-21-14-32)34-12-15-40-38-35(34)23-36(43(38)49(44,45)33-4-2-1-3-5-33)27-6-9-30(10-7-27)41-16-18-42(19-17-41)31-25-47-26-31;27-24-10-11-28-26-23(24)16-25(31(26)35(32,33)22-4-2-1-3-5-22)19-6-8-20(9-7-19)29-12-14-30(15-13-29)21-17-34-18-21;14-11-6-7-16-13-10(11)8-12(15)17(13)20(18,19)9-4-2-1-3-5-9/h1-12,15,22-23,31-32H,13-14,16-21,25-26H2;1-11,16,21H,12-15,17-18H2;1-8H
• InChIKey: HSEYXMFYPCEBCT-UHFFFAOYSA-N
• XLogP: 13.42
• TPSA: 229.55 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1692.39
LogP ≤ 5	13.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 158572097) is 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCN(C5COC5)CC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.O=S(=O)(c1ccccc1)n1c(-c2ccc(N3CCN(C4COC4)CC3)cc2)cc2c(Br)ccnc21.O=S(=O)(c1ccccc1)n1c(I)cc2c(Br)ccnc21.

What is the InChIKey of 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is HSEYXMFYPCEBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N5O5S.C26H25BrN4O3S.C13H8BrIN2O2S/c39-24-29-22-28(8-11-37(29)48-32-13-20-46-21-14-32)34-12-15-40-38-35(34)23-36(43(38)49(44,45)33-4-2-1-3-5-33)27-6-9-30(10-7-27)41-16-18-42(19-17-41)31-25-47-26-31;27-24-10-11-28-26-23(24)16-25(31(26)35(32,33)22-4-2-1-3-5-22)19-6-8-20(9-7-19)29-12-14-30(15-13-29)21-17-34-18-21;14-11-6-7-16-13-10(11)8-12(15)17(13)20(18,19)9-4-2-1-3-5-9/h1-12,15,22-23,31-32H,13-14,16-21,25-26H2;1-11,16,21H,12-15,17-18H2;1-8H.

What are the key properties of 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1692.39 g/mol, XLogP of 13.42, 15 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 158572097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).