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

C88H67Br2IN10O10S3 — CID 161087536

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

1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-phenylpyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile (PubChem CID 161087536) has the molecular formula C88H67Br2IN10O10S3 and a molecular weight of 1807.48 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-phenylpyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-phenylpyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile
• PubChem CID: 161087536
• Molecular Formula: C88H67Br2IN10O10S3
• Molecular Weight: 1807.48 g/mol
• Exact Mass: 1804.16
• IUPAC Name: 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-phenylpyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile
• SMILES: N#Cc1cc(-c2ccnc3[nH]c(-c4ccccc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3c2cc(-c2ccccc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.O=S(=O)(c1ccccc1)n1c(-c2ccccc2)cc2c(Br)ccnc21.O=S(=O)(c1ccccc1)n1c(I)cc2c(Br)ccnc21
• InChI: InChI=1S/C31H25N3O4S.C25H21N3O2.C19H13BrN2O2S.C13H8BrIN2O2S/c32-21-24-19-23(11-12-30(24)38-25-14-17-37-18-15-25)27-13-16-33-31-28(27)20-29(22-7-3-1-4-8-22)34(31)39(35,36)26-9-5-2-6-10-26;26-16-19-14-18(6-7-24(19)30-20-9-12-29-13-10-20)21-8-11-27-25-22(21)15-23(28-25)17-4-2-1-3-5-17;20-17-11-12-21-19-16(17)13-18(14-7-3-1-4-8-14)22(19)25(23,24)15-9-5-2-6-10-15;14-11-6-7-16-13-10(11)8-12(15)17(13)20(18,19)9-4-2-1-3-5-9/h1-13,16,19-20,25H,14-15,17-18H2;1-8,11,14-15,20H,9-10,12-13H2,(H,27,28);1-13H;1-8H
• InChIKey: UGSMPPOKIGQSSW-UHFFFAOYSA-N
• XLogP: 19.71
• TPSA: 269.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1807.48
LogP ≤ 5	19.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

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

The IUPAC name of 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-phenylpyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile (CID 161087536) is 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-phenylpyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile.

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

The canonical SMILES for 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-phenylpyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile is N#Cc1cc(-c2ccnc3[nH]c(-c4ccccc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3c2cc(-c2ccccc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.O=S(=O)(c1ccccc1)n1c(-c2ccccc2)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-phenylpyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile?

The InChIKey is UGSMPPOKIGQSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O4S.C25H21N3O2.C19H13BrN2O2S.C13H8BrIN2O2S/c32-21-24-19-23(11-12-30(24)38-25-14-17-37-18-15-25)27-13-16-33-31-28(27)20-29(22-7-3-1-4-8-22)34(31)39(35,36)26-9-5-2-6-10-26;26-16-19-14-18(6-7-24(19)30-20-9-12-29-13-10-20)21-8-11-27-25-22(21)15-23(28-25)17-4-2-1-3-5-17;20-17-11-12-21-19-16(17)13-18(14-7-3-1-4-8-14)22(19)25(23,24)15-9-5-2-6-10-15;14-11-6-7-16-13-10(11)8-12(15)17(13)20(18,19)9-4-2-1-3-5-9/h1-13,16,19-20,25H,14-15,17-18H2;1-8,11,14-15,20H,9-10,12-13H2,(H,27,28);1-13H;1-8H.

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

1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-phenylpyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile has a molecular weight of 1807.48 g/mol, XLogP of 19.71, 15 rotatable bonds, 1 hydrogen bond donors, and 19 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-phenylpyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-phenylpyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzonitrile is sourced from PubChem (CID 161087536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).