2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-indol-4-yl]benzonitrile

C82H74N10O8S — CID 158059426

About 2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-indol-4-yl]benzonitrile

2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-indol-4-yl]benzonitrile (PubChem CID 158059426) has the molecular formula C82H74N10O8S and a molecular weight of 1359.62 g/mol. Its IUPAC name is 2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-indol-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-indol-4-yl]benzonitrile
• PubChem CID: 158059426
• Molecular Formula: C82H74N10O8S
• Molecular Weight: 1359.62 g/mol
• Exact Mass: 1358.54
• IUPAC Name: 2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-indol-4-yl]benzonitrile
• SMILES: CS(=O)(=O)c1ccc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)cc1C#N.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(-n5cccn5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(C4=CCN(C5COC5)C4)cc23)ccc1OC1CCOCC1
• InChI: InChI=1S/C29H24N4O2.C27H27N3O3.C26H23N3O3S/c30-19-22-17-21(7-10-29(22)35-24-11-15-34-16-12-24)25-3-1-4-27-26(25)18-28(32-27)20-5-8-23(9-6-20)33-14-2-13-31-33;28-14-20-12-18(4-5-27(20)33-22-7-10-31-11-8-22)23-2-1-3-25-24(23)13-26(29-25)19-6-9-30(15-19)21-16-32-17-21;1-33(30,31)26-10-7-19(15-20(26)17-27)22-3-2-4-24-23(22)16-25(28-24)18-5-8-21(9-6-18)29-11-13-32-14-12-29/h1-10,13-14,17-18,24,32H,11-12,15-16H2;1-6,12-13,21-22,29H,7-11,15-17H2;2-10,15-16,28H,11-14H2,1H3
• InChIKey: FKLXOTAIWXGLKS-UHFFFAOYSA-N
• XLogP: 15.09
• TPSA: 232.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1359.62
LogP ≤ 5	15.09
H-Bond Donors ≤ 5	3
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 2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-indol-4-yl]benzonitrile?

The IUPAC name of 2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-indol-4-yl]benzonitrile (CID 158059426) is 2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-indol-4-yl]benzonitrile.

What is the SMILES notation for 2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-indol-4-yl]benzonitrile?

The canonical SMILES for 2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-indol-4-yl]benzonitrile is CS(=O)(=O)c1ccc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)cc1C#N.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(-n5cccn5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(C4=CCN(C5COC5)C4)cc23)ccc1OC1CCOCC1.

What is the InChIKey of 2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-indol-4-yl]benzonitrile?

The InChIKey is FKLXOTAIWXGLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O2.C27H27N3O3.C26H23N3O3S/c30-19-22-17-21(7-10-29(22)35-24-11-15-34-16-12-24)25-3-1-4-27-26(25)18-28(32-27)20-5-8-23(9-6-20)33-14-2-13-31-33;28-14-20-12-18(4-5-27(20)33-22-7-10-31-11-8-22)23-2-1-3-25-24(23)13-26(29-25)19-6-9-30(15-19)21-16-32-17-21;1-33(30,31)26-10-7-19(15-20(26)17-27)22-3-2-4-24-23(22)16-25(28-24)18-5-8-21(9-6-18)29-11-13-32-14-12-29/h1-10,13-14,17-18,24,32H,11-12,15-16H2;1-6,12-13,21-22,29H,7-11,15-17H2;2-10,15-16,28H,11-14H2,1H3.

What are the key properties of 2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-indol-4-yl]benzonitrile?

2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-indol-4-yl]benzonitrile has a molecular weight of 1359.62 g/mol, XLogP of 15.09, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfonyl-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-[1-(oxetan-3-yl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-pyrazol-1-ylphenyl)-1H-indol-4-yl]benzonitrile is sourced from PubChem (CID 158059426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).