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

C73H66Br2IN11O8S3 — CID 160772904

About 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-[4-(4-methylpiperazin-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-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 160772904) has the molecular formula C73H66Br2IN11O8S3 and a molecular weight of 1608.31 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-[4-(4-methylpiperazin-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-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 160772904
• Molecular Formula: C73H66Br2IN11O8S3
• Molecular Weight: 1608.31 g/mol
• Exact Mass: 1605.17
• IUPAC Name: 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: CN1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ccnc4n3S(=O)(=O)c3ccccc3)cc2)CC1.CN1CCN(c2ccc(-c3cc4c(Br)ccnc4n3S(=O)(=O)c3ccccc3)cc2)CC1.O=S(=O)(c1ccccc1)n1c(I)cc2c(Br)ccnc21
• InChI: InChI=1S/C36H35N5O4S.C24H23BrN4O2S.C13H8BrIN2O2S/c1-39-17-19-40(20-18-39)29-10-7-26(8-11-29)34-24-33-32(13-16-38-36(33)41(34)46(42,43)31-5-3-2-4-6-31)27-9-12-35(28(23-27)25-37)45-30-14-21-44-22-15-30;1-27-13-15-28(16-14-27)19-9-7-18(8-10-19)23-17-21-22(25)11-12-26-24(21)29(23)32(30,31)20-5-3-2-4-6-20;14-11-6-7-16-13-10(11)8-12(15)17(13)20(18,19)9-4-2-1-3-5-9/h2-13,16,23-24,30H,14-15,17-22H2,1H3;2-12,17H,13-16H2,1H3;1-8H
• InChIKey: RZOAZRZRQRZOGA-UHFFFAOYSA-N
• XLogP: 13.88
• TPSA: 211.09 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1608.31
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

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-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-[4-(4-methylpiperazin-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-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 160772904) is 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-[4-(4-methylpiperazin-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-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-[4-(4-methylpiperazin-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-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is CN1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)ccnc4n3S(=O)(=O)c3ccccc3)cc2)CC1.CN1CCN(c2ccc(-c3cc4c(Br)ccnc4n3S(=O)(=O)c3ccccc3)cc2)CC1.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-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is RZOAZRZRQRZOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O4S.C24H23BrN4O2S.C13H8BrIN2O2S/c1-39-17-19-40(20-18-39)29-10-7-26(8-11-29)34-24-33-32(13-16-38-36(33)41(34)46(42,43)31-5-3-2-4-6-31)27-9-12-35(28(23-27)25-37)45-30-14-21-44-22-15-30;1-27-13-15-28(16-14-27)19-9-7-18(8-10-19)23-17-21-22(25)11-12-26-24(21)29(23)32(30,31)20-5-3-2-4-6-20;14-11-6-7-16-13-10(11)8-12(15)17(13)20(18,19)9-4-2-1-3-5-9/h2-13,16,23-24,30H,14-15,17-22H2,1H3;2-12,17H,13-16H2,1H3;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-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-[4-(4-methylpiperazin-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-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1608.31 g/mol, XLogP of 13.88, 13 rotatable bonds, 0 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-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 160772904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).