5-[2-(1-tert-butylpyrazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3-hydroxyazetidin-1-yl)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile

C85H84N12O6 — CID 158632465

About 5-[2-(1-tert-butylpyrazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3-hydroxyazetidin-1-yl)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile

5-[2-(1-tert-butylpyrazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3-hydroxyazetidin-1-yl)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile (PubChem CID 158632465) has the molecular formula C85H84N12O6 and a molecular weight of 1369.68 g/mol. Its IUPAC name is 5-[2-(1-tert-butylpyrazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3-hydroxyazetidin-1-yl)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 5-[2-(1-tert-butylpyrazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3-hydroxyazetidin-1-yl)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile
• PubChem CID: 158632465
• Molecular Formula: C85H84N12O6
• Molecular Weight: 1369.68 g/mol
• Exact Mass: 1368.66
• IUPAC Name: 5-[2-(1-tert-butylpyrazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3-hydroxyazetidin-1-yl)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile
• SMILES: CC(C)(C)n1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)cn1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCNCC5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1N1CC(O)C1
• InChI: InChI=1S/C30H30N4O2.C28H26N4O2.C27H28N4O2/c31-20-23-18-22(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;29-16-21-14-20(6-9-28(21)32-17-23(33)18-32)24-2-1-3-26-25(24)15-27(30-26)19-4-7-22(8-5-19)31-10-12-34-13-11-31;1-27(2,3)31-17-20(16-29-31)25-14-23-22(5-4-6-24(23)30-25)18-7-8-26(19(13-18)15-28)33-21-9-11-32-12-10-21/h1-9,18-19,25,32-33H,10-17H2;1-9,14-15,23,30,33H,10-13,17-18H2;4-8,13-14,16-17,21,30H,9-12H2,1-3H3
• InChIKey: HZJFDDNSIFCYBQ-UHFFFAOYSA-N
• XLogP: 15.61
• TPSA: 224.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1369.68
LogP ≤ 5	15.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-(1-tert-butylpyrazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3-hydroxyazetidin-1-yl)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile?

The IUPAC name of 5-[2-(1-tert-butylpyrazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3-hydroxyazetidin-1-yl)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile (CID 158632465) is 5-[2-(1-tert-butylpyrazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3-hydroxyazetidin-1-yl)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile.

What is the SMILES notation for 5-[2-(1-tert-butylpyrazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3-hydroxyazetidin-1-yl)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile?

The canonical SMILES for 5-[2-(1-tert-butylpyrazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3-hydroxyazetidin-1-yl)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile is CC(C)(C)n1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)cn1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCNCC5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1N1CC(O)C1.

What is the InChIKey of 5-[2-(1-tert-butylpyrazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3-hydroxyazetidin-1-yl)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile?

The InChIKey is HZJFDDNSIFCYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O2.C28H26N4O2.C27H28N4O2/c31-20-23-18-22(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;29-16-21-14-20(6-9-28(21)32-17-23(33)18-32)24-2-1-3-26-25(24)15-27(30-26)19-4-7-22(8-5-19)31-10-12-34-13-11-31;1-27(2,3)31-17-20(16-29-31)25-14-23-22(5-4-6-24(23)30-25)18-7-8-26(19(13-18)15-28)33-21-9-11-32-12-10-21/h1-9,18-19,25,32-33H,10-17H2;1-9,14-15,23,30,33H,10-13,17-18H2;4-8,13-14,16-17,21,30H,9-12H2,1-3H3.

What are the key properties of 5-[2-(1-tert-butylpyrazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3-hydroxyazetidin-1-yl)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile?

5-[2-(1-tert-butylpyrazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3-hydroxyazetidin-1-yl)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile has a molecular weight of 1369.68 g/mol, XLogP of 15.61, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(1-tert-butylpyrazol-4-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3-hydroxyazetidin-1-yl)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile is sourced from PubChem (CID 158632465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).