4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile

C83H76BrN11O9S2 — CID 162248095

About 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile

4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 162248095) has the molecular formula C83H76BrN11O9S2 and a molecular weight of 1515.63 g/mol. Its IUPAC name is 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile
• PubChem CID: 162248095
• Molecular Formula: C83H76BrN11O9S2
• Molecular Weight: 1515.63 g/mol
• Exact Mass: 1513.45
• IUPAC Name: 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile
• SMILES: CC(C)Oc1ccc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)cc1C#N.CC(C)Oc1ccc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)cc1C#N.O=S(=O)(c1ccccc1)n1c(-c2ccc(N3CCOCC3)cc2)cc2c(Br)ccnc21
• InChI: InChI=1S/C33H30N4O4S.C27H26N4O2.C23H20BrN3O3S/c1-23(2)41-32-13-10-25(20-26(32)22-34)29-14-15-35-33-30(29)21-31(37(33)42(38,39)28-6-4-3-5-7-28)24-8-11-27(12-9-24)36-16-18-40-19-17-36;1-18(2)33-26-8-5-20(15-21(26)17-28)23-9-10-29-27-24(23)16-25(30-27)19-3-6-22(7-4-19)31-11-13-32-14-12-31;24-21-10-11-25-23-20(21)16-22(27(23)31(28,29)19-4-2-1-3-5-19)17-6-8-18(9-7-17)26-12-14-30-15-13-26/h3-15,20-21,23H,16-19H2,1-2H3;3-10,15-16,18H,11-14H2,1-2H3,(H,29,30);1-11,16H,12-15H2
• InChIKey: ZXPRUMFYMAKXEE-UHFFFAOYSA-N
• XLogP: 16.03
• TPSA: 236.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1515.63
LogP ≤ 5	16.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile?

The IUPAC name of 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile (CID 162248095) is 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile.

What is the SMILES notation for 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile?

The canonical SMILES for 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)cc1C#N.CC(C)Oc1ccc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)cc1C#N.O=S(=O)(c1ccccc1)n1c(-c2ccc(N3CCOCC3)cc2)cc2c(Br)ccnc21.

What is the InChIKey of 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile?

The InChIKey is ZXPRUMFYMAKXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O4S.C27H26N4O2.C23H20BrN3O3S/c1-23(2)41-32-13-10-25(20-26(32)22-34)29-14-15-35-33-30(29)21-31(37(33)42(38,39)28-6-4-3-5-7-28)24-8-11-27(12-9-24)36-16-18-40-19-17-36;1-18(2)33-26-8-5-20(15-21(26)17-28)23-9-10-29-27-24(23)16-25(30-27)19-3-6-22(7-4-19)31-11-13-32-14-12-31;24-21-10-11-25-23-20(21)16-22(27(23)31(28,29)19-4-2-1-3-5-19)17-6-8-18(9-7-17)26-12-14-30-15-13-26/h3-15,20-21,23H,16-19H2,1-2H3;3-10,15-16,18H,11-14H2,1-2H3,(H,29,30);1-11,16H,12-15H2.

What are the key properties of 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile?

4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 1515.63 g/mol, XLogP of 16.03, 16 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 162248095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).