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

C106H88Br2IN13O16S3 — CID 160614551

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

1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 160614551) has the molecular formula C106H88Br2IN13O16S3 and a molecular weight of 2182.86 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-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;5-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 160614551
• Molecular Formula: C106H88Br2IN13O16S3
• Molecular Weight: 2182.86 g/mol
• Exact Mass: 2179.30
• IUPAC Name: 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: N#Cc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)ccc1OC1CCOCC1.N#Cc1cc(-c2cc3c(Br)ccnc3n2S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3c2cc(-c2ccc(OC4CCOCC4)c(C#N)c2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.O=S(=O)(c1ccccc1)n1c(I)cc2c(Br)ccnc21
• InChI: InChI=1S/C37H32N4O6S.C31H28N4O4.C25H20BrN3O4S.C13H8BrIN2O2S/c38-23-27-20-25(6-8-35(27)46-29-11-16-44-17-12-29)32-10-15-40-37-33(32)22-34(41(37)48(42,43)31-4-2-1-3-5-31)26-7-9-36(28(21-26)24-39)47-30-13-18-45-19-14-30;32-18-22-15-20(1-3-29(22)38-24-6-11-36-12-7-24)26-5-10-34-31-27(26)17-28(35-31)21-2-4-30(23(16-21)19-33)39-25-8-13-37-14-9-25;26-22-8-11-28-25-21(22)15-23(29(25)34(30,31)20-4-2-1-3-5-20)17-6-7-24(18(14-17)16-27)33-19-9-12-32-13-10-19;14-11-6-7-16-13-10(11)8-12(15)17(13)20(18,19)9-4-2-1-3-5-9/h1-10,15,20-22,29-30H,11-14,16-19H2;1-5,10,15-17,24-25H,6-9,11-14H2,(H,34,35);1-8,11,14-15,19H,9-10,12-13H2;1-8H
• InChIKey: RFXOSGLTQLNBGY-UHFFFAOYSA-N
• XLogP: 20.99
• TPSA: 395.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2182.86
LogP ≤ 5	20.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'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;5-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-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;5-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 160614551) is 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-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;5-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-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;5-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)ccc1OC1CCOCC1.N#Cc1cc(-c2cc3c(Br)ccnc3n2S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3c2cc(-c2ccc(OC4CCOCC4)c(C#N)c2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.O=S(=O)(c1ccccc1)n1c(I)cc2c(Br)ccnc21.

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

The InChIKey is RFXOSGLTQLNBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N4O6S.C31H28N4O4.C25H20BrN3O4S.C13H8BrIN2O2S/c38-23-27-20-25(6-8-35(27)46-29-11-16-44-17-12-29)32-10-15-40-37-33(32)22-34(41(37)48(42,43)31-4-2-1-3-5-31)26-7-9-36(28(21-26)24-39)47-30-13-18-45-19-14-30;32-18-22-15-20(1-3-29(22)38-24-6-11-36-12-7-24)26-5-10-34-31-27(26)17-28(35-31)21-2-4-30(23(16-21)19-33)39-25-8-13-37-14-9-25;26-22-8-11-28-25-21(22)15-23(29(25)34(30,31)20-4-2-1-3-5-20)17-6-7-24(18(14-17)16-27)33-19-9-12-32-13-10-19;14-11-6-7-16-13-10(11)8-12(15)17(13)20(18,19)9-4-2-1-3-5-9/h1-10,15,20-22,29-30H,11-14,16-19H2;1-5,10,15-17,24-25H,6-9,11-14H2,(H,34,35);1-8,11,14-15,19H,9-10,12-13H2;1-8H.

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

1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 2182.86 g/mol, XLogP of 20.99, 21 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 160614551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).