5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile

C93H94N12O10S — CID 157123204

About 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile

5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile (PubChem CID 157123204) has the molecular formula C93H94N12O10S and a molecular weight of 1571.92 g/mol. Its IUPAC name is 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile
• PubChem CID: 157123204
• Molecular Formula: C93H94N12O10S
• Molecular Weight: 1571.92 g/mol
• Exact Mass: 1570.69
• IUPAC Name: 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile
• SMILES: CS(=O)(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)cccc4[nH]3)cc2)CC1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCN(C(=O)CO)CC5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCNCC5)cc4)cc23)ccc1OC1CCOCC1
• InChI: InChI=1S/C32H32N4O4.C31H32N4O4S.C30H30N4O2/c33-20-24-18-23(6-9-31(24)40-26-10-16-39-17-11-26)27-2-1-3-29-28(27)19-30(34-29)22-4-7-25(8-5-22)35-12-14-36(15-13-35)32(38)21-37;1-40(36,37)35-15-13-34(14-16-35)25-8-5-22(6-9-25)30-20-28-27(3-2-4-29(28)33-30)23-7-10-31(24(19-23)21-32)39-26-11-17-38-18-12-26;31-20-23-18-22(6-9-30(23)36-25-10-16-35-17-11-25)26-2-1-3-28-27(26)19-29(33-28)21-4-7-24(8-5-21)34-14-12-32-13-15-34/h1-9,18-19,26,34,37H,10-17,21H2;2-10,19-20,26,33H,11-18H2,1H3;1-9,18-19,25,32-33H,10-17H2
• InChIKey: AIFISPIUFVUEAF-UHFFFAOYSA-N
• XLogP: 14.93
• TPSA: 273.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1571.92
LogP ≤ 5	14.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile?

The IUPAC name of 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile (CID 157123204) is 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile.

What is the SMILES notation for 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile?

The canonical SMILES for 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile is CS(=O)(=O)N1CCN(c2ccc(-c3cc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)cccc4[nH]3)cc2)CC1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCN(C(=O)CO)CC5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCNCC5)cc4)cc23)ccc1OC1CCOCC1.

What is the InChIKey of 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile?

The InChIKey is AIFISPIUFVUEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O4.C31H32N4O4S.C30H30N4O2/c33-20-24-18-23(6-9-31(24)40-26-10-16-39-17-11-26)27-2-1-3-29-28(27)19-30(34-29)22-4-7-25(8-5-22)35-12-14-36(15-13-35)32(38)21-37;1-40(36,37)35-15-13-34(14-16-35)25-8-5-22(6-9-25)30-20-28-27(3-2-4-29(28)33-30)23-7-10-31(24(19-23)21-32)39-26-11-17-38-18-12-26;31-20-23-18-22(6-9-30(23)36-25-10-16-35-17-11-25)26-2-1-3-28-27(26)19-29(33-28)21-4-7-24(8-5-21)34-14-12-32-13-15-34/h1-9,18-19,26,34,37H,10-17,21H2;2-10,19-20,26,33H,11-18H2,1H3;1-9,18-19,25,32-33H,10-17H2.

What are the key properties of 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile?

5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile has a molecular weight of 1571.92 g/mol, XLogP of 14.93, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile is sourced from PubChem (CID 157123204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).