4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;tert-butyl 4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylate;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile

C92H90BrN13O11S2 — CID 159147078

About 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;tert-butyl 4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylate;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile

4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;tert-butyl 4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylate;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile (PubChem CID 159147078) has the molecular formula C92H90BrN13O11S2 and a molecular weight of 1697.85 g/mol. Its IUPAC name is 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;tert-butyl 4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylate;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;tert-butyl 4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylate;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile
• PubChem CID: 159147078
• Molecular Formula: C92H90BrN13O11S2
• Molecular Weight: 1697.85 g/mol
• Exact Mass: 1695.55
• IUPAC Name: 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;tert-butyl 4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylate;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile
• SMILES: CC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3ccnc4c3cc(-c3ccc(N5CCOCC5)cc3)n4S(=O)(=O)c3ccccc3)cc2C#N)CC1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCNCC1.O=S(=O)(c1ccccc1)n1c(-c2ccc(N3CCOCC3)cc2)cc2c(Br)ccnc21
• InChI: InChI=1S/C40H41N5O6S.C29H29N5O2.C23H20BrN3O3S/c1-40(2,3)51-39(46)44-19-16-32(17-20-44)50-37-14-11-29(25-30(37)27-41)34-15-18-42-38-35(34)26-36(45(38)52(47,48)33-7-5-4-6-8-33)28-9-12-31(13-10-28)43-21-23-49-24-22-43;30-19-22-17-21(3-6-28(22)36-24-7-10-31-11-8-24)25-9-12-32-29-26(25)18-27(33-29)20-1-4-23(5-2-20)34-13-15-35-16-14-34;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/h4-15,18,25-26,32H,16-17,19-24H2,1-3H3;1-6,9,12,17-18,24,31H,7-8,10-11,13-16H2,(H,32,33);1-11,16H,12-15H2
• InChIKey: KIUWVWREFHXNDN-UHFFFAOYSA-N
• XLogP: 16.37
• TPSA: 277.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1697.85
LogP ≤ 5	16.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

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;tert-butyl 4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylate;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile?

The IUPAC name of 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;tert-butyl 4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylate;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile (CID 159147078) is 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;tert-butyl 4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylate;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile.

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

The canonical SMILES for 4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;tert-butyl 4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylate;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile is CC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3ccnc4c3cc(-c3ccc(N5CCOCC5)cc3)n4S(=O)(=O)c3ccccc3)cc2C#N)CC1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCNCC1.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;tert-butyl 4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylate;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile?

The InChIKey is KIUWVWREFHXNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N5O6S.C29H29N5O2.C23H20BrN3O3S/c1-40(2,3)51-39(46)44-19-16-32(17-20-44)50-37-14-11-29(25-30(37)27-41)34-15-18-42-38-35(34)26-36(45(38)52(47,48)33-7-5-4-6-8-33)28-9-12-31(13-10-28)43-21-23-49-24-22-43;30-19-22-17-21(3-6-28(22)36-24-7-10-31-11-8-24)25-9-12-32-29-26(25)18-27(33-29)20-1-4-23(5-2-20)34-13-15-35-16-14-34;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/h4-15,18,25-26,32H,16-17,19-24H2,1-3H3;1-6,9,12,17-18,24,31H,7-8,10-11,13-16H2,(H,32,33);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;tert-butyl 4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylate;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile?

4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine;tert-butyl 4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylate;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile has a molecular weight of 1697.85 g/mol, XLogP of 16.37, 16 rotatable bonds, 2 hydrogen bond donors, and 22 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;tert-butyl 4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylate;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-piperidin-4-yloxybenzonitrile is sourced from PubChem (CID 159147078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).