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-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile

C83H82N12O7 — CID 158019602

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-[1-(oxan-4-yl)pyrazol-4-yl]-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-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile (PubChem CID 158019602) has the molecular formula C83H82N12O7 and a molecular weight of 1359.65 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-[1-(oxan-4-yl)pyrazol-4-yl]-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-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile
• PubChem CID: 158019602
• Molecular Formula: C83H82N12O7
• Molecular Weight: 1359.65 g/mol
• Exact Mass: 1358.64
• 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-[1-(oxan-4-yl)pyrazol-4-yl]-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(N5CCOCC5)cc4)cc23)ccc1N1CC(O)C1.N#Cc1cc(-c2cccc3[nH]c(-c4cnn(C5CCOCC5)c4)cc23)ccc1OC1CCOCC1
• InChI: InChI=1S/C28H28N4O3.C28H26N4O2.C27H28N4O2/c29-16-20-14-19(4-5-28(20)35-23-8-12-34-13-9-23)24-2-1-3-26-25(24)15-27(31-26)21-17-30-32(18-21)22-6-10-33-11-7-22;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/h1-5,14-15,17-18,22-23,31H,6-13H2;1-9,14-15,23,30,33H,10-13,17-18H2;4-8,13-14,16-17,21,30H,9-12H2,1-3H3
• InChIKey: FFWYMUNLSYTWJN-UHFFFAOYSA-N
• XLogP: 15.75
• TPSA: 236.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1359.65
LogP ≤ 5	15.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-[1-(oxan-4-yl)pyrazol-4-yl]-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-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile (CID 158019602) 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-[1-(oxan-4-yl)pyrazol-4-yl]-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-[1-(oxan-4-yl)pyrazol-4-yl]-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-[1-(oxan-4-yl)pyrazol-4-yl]-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(N5CCOCC5)cc4)cc23)ccc1N1CC(O)C1.N#Cc1cc(-c2cccc3[nH]c(-c4cnn(C5CCOCC5)c4)cc23)ccc1OC1CCOCC1.

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-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile?

The InChIKey is FFWYMUNLSYTWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3.C28H26N4O2.C27H28N4O2/c29-16-20-14-19(4-5-28(20)35-23-8-12-34-13-9-23)24-2-1-3-26-25(24)15-27(31-26)21-17-30-32(18-21)22-6-10-33-11-7-22;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/h1-5,14-15,17-18,22-23,31H,6-13H2;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-[1-(oxan-4-yl)pyrazol-4-yl]-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-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile has a molecular weight of 1359.65 g/mol, XLogP of 15.75, 13 rotatable bonds, 4 hydrogen bond donors, and 16 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-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indol-4-yl]benzonitrile is sourced from PubChem (CID 158019602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).