5-[1-(benzenesulfonyl)-2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C103H99N15O14S2 — CID 158174170

About 5-[1-(benzenesulfonyl)-2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[1-(benzenesulfonyl)-2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 158174170) has the molecular formula C103H99N15O14S2 and a molecular weight of 1835.15 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 5-[1-(benzenesulfonyl)-2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 158174170
• Molecular Formula: C103H99N15O14S2
• Molecular Weight: 1835.15 g/mol
• Exact Mass: 1833.69
• IUPAC Name: 5-[1-(benzenesulfonyl)-2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCN(C(=O)CO)CC5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCN(C(=O)CO)CC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCNCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
• InChI: InChI=1S/C37H35N5O6S.C35H33N5O4S.C31H31N5O4/c38-24-28-22-27(8-11-35(28)48-30-13-20-47-21-14-30)32-12-15-39-37-33(32)23-34(42(37)49(45,46)31-4-2-1-3-5-31)26-6-9-29(10-7-26)40-16-18-41(19-17-40)36(44)25-43;36-24-27-22-26(8-11-34(27)44-29-13-20-43-21-14-29)31-12-15-38-35-32(31)23-33(40(35)45(41,42)30-4-2-1-3-5-30)25-6-9-28(10-7-25)39-18-16-37-17-19-39;32-19-23-17-22(3-6-29(23)40-25-8-15-39-16-9-25)26-7-10-33-31-27(26)18-28(34-31)21-1-4-24(5-2-21)35-11-13-36(14-12-35)30(38)20-37/h1-12,15,22-23,30,43H,13-14,16-21,25H2;1-12,15,22-23,29,37H,13-14,16-21H2;1-7,10,17-18,25,37H,8-9,11-16,20H2,(H,33,34)
• InChIKey: FXUOKCPTLSOFHD-UHFFFAOYSA-N
• XLogP: 14.09
• TPSA: 362.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1835.15
LogP ≤ 5	14.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 5-[1-(benzenesulfonyl)-2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 158174170) is 5-[1-(benzenesulfonyl)-2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

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

The canonical SMILES for 5-[1-(benzenesulfonyl)-2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCN(C(=O)CO)CC5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCN(C(=O)CO)CC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCNCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.

What is the InChIKey of 5-[1-(benzenesulfonyl)-2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is FXUOKCPTLSOFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N5O6S.C35H33N5O4S.C31H31N5O4/c38-24-28-22-27(8-11-35(28)48-30-13-20-47-21-14-30)32-12-15-39-37-33(32)23-34(42(37)49(45,46)31-4-2-1-3-5-31)26-6-9-29(10-7-26)40-16-18-41(19-17-40)36(44)25-43;36-24-27-22-26(8-11-34(27)44-29-13-20-43-21-14-29)31-12-15-38-35-32(31)23-33(40(35)45(41,42)30-4-2-1-3-5-30)25-6-9-28(10-7-25)39-18-16-37-17-19-39;32-19-23-17-22(3-6-29(23)40-25-8-15-39-16-9-25)26-7-10-33-31-27(26)18-28(34-31)21-1-4-24(5-2-21)35-11-13-36(14-12-35)30(38)20-37/h1-12,15,22-23,30,43H,13-14,16-21,25H2;1-12,15,22-23,29,37H,13-14,16-21H2;1-7,10,17-18,25,37H,8-9,11-16,20H2,(H,33,34).

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

5-[1-(benzenesulfonyl)-2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1835.15 g/mol, XLogP of 14.09, 21 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(benzenesulfonyl)-2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 158174170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).