1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorophenyl]morpholine;5-[1-(benzenesulfonyl)-2-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C100H85Br2F3IN13O13S3 — CID 160608225

About 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorophenyl]morpholine;5-[1-(benzenesulfonyl)-2-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorophenyl]morpholine;5-[1-(benzenesulfonyl)-2-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 160608225) has the molecular formula C100H85Br2F3IN13O13S3 and a molecular weight of 2116.76 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorophenyl]morpholine;5-[1-(benzenesulfonyl)-2-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-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;4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorophenyl]morpholine;5-[1-(benzenesulfonyl)-2-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 160608225
• Molecular Formula: C100H85Br2F3IN13O13S3
• Molecular Weight: 2116.76 g/mol
• Exact Mass: 2113.29
• IUPAC Name: 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorophenyl]morpholine;5-[1-(benzenesulfonyl)-2-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)c(F)c4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)c(F)c2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.O=S(=O)(c1ccccc1)n1c(-c2ccc(N3CCOCC3)c(F)c2)cc2c(Br)ccnc21.O=S(=O)(c1ccccc1)n1c(I)cc2c(Br)ccnc21
• InChI: InChI=1S/C35H31FN4O5S.C29H27FN4O3.C23H19BrFN3O3S.C13H8BrIN2O2S/c36-31-21-25(6-8-32(31)39-14-18-44-19-15-39)33-22-30-29(10-13-38-35(30)40(33)46(41,42)28-4-2-1-3-5-28)24-7-9-34(26(20-24)23-37)45-27-11-16-43-17-12-27;30-25-16-20(1-3-27(25)34-9-13-36-14-10-34)26-17-24-23(5-8-32-29(24)33-26)19-2-4-28(21(15-19)18-31)37-22-6-11-35-12-7-22;24-19-8-9-26-23-18(19)15-22(28(23)32(29,30)17-4-2-1-3-5-17)16-6-7-21(20(25)14-16)27-10-12-31-13-11-27;14-11-6-7-16-13-10(11)8-12(15)17(13)20(18,19)9-4-2-1-3-5-9/h1-10,13,20-22,27H,11-12,14-19H2;1-5,8,15-17,22H,6-7,9-14H2,(H,32,33);1-9,14-15H,10-13H2;1-8H
• InChIKey: RFDVTPHMJDEEGN-UHFFFAOYSA-N
• XLogP: 19.63
• TPSA: 306.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2116.76
LogP ≤ 5	19.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

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;4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorophenyl]morpholine;5-[1-(benzenesulfonyl)-2-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-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;4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorophenyl]morpholine;5-[1-(benzenesulfonyl)-2-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 160608225) is 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorophenyl]morpholine;5-[1-(benzenesulfonyl)-2-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-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;4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorophenyl]morpholine;5-[1-(benzenesulfonyl)-2-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-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;4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorophenyl]morpholine;5-[1-(benzenesulfonyl)-2-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)c(F)c4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)c(F)c2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.O=S(=O)(c1ccccc1)n1c(-c2ccc(N3CCOCC3)c(F)c2)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;4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorophenyl]morpholine;5-[1-(benzenesulfonyl)-2-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is RFDVTPHMJDEEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FN4O5S.C29H27FN4O3.C23H19BrFN3O3S.C13H8BrIN2O2S/c36-31-21-25(6-8-32(31)39-14-18-44-19-15-39)33-22-30-29(10-13-38-35(30)40(33)46(41,42)28-4-2-1-3-5-28)24-7-9-34(26(20-24)23-37)45-27-11-16-43-17-12-27;30-25-16-20(1-3-27(25)34-9-13-36-14-10-34)26-17-24-23(5-8-32-29(24)33-26)19-2-4-28(21(15-19)18-31)37-22-6-11-35-12-7-22;24-19-8-9-26-23-18(19)15-22(28(23)32(29,30)17-4-2-1-3-5-17)16-6-7-21(20(25)14-16)27-10-12-31-13-11-27;14-11-6-7-16-13-10(11)8-12(15)17(13)20(18,19)9-4-2-1-3-5-9/h1-10,13,20-22,27H,11-12,14-19H2;1-5,8,15-17,22H,6-7,9-14H2,(H,32,33);1-9,14-15H,10-13H2;1-8H.

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

1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorophenyl]morpholine;5-[1-(benzenesulfonyl)-2-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 2116.76 g/mol, XLogP of 19.63, 18 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorophenyl]morpholine;5-[1-(benzenesulfonyl)-2-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 160608225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).