4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indole-2-carbonitrile;5-[2-(3-hydroxyprop-1-ynyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methylsulfinyl-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile

C97H84N12O10S — CID 157433034

About 4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indole-2-carbonitrile;5-[2-(3-hydroxyprop-1-ynyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methylsulfinyl-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile

4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indole-2-carbonitrile;5-[2-(3-hydroxyprop-1-ynyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methylsulfinyl-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile (PubChem CID 157433034) has the molecular formula C97H84N12O10S and a molecular weight of 1609.88 g/mol. Its IUPAC name is 4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indole-2-carbonitrile;5-[2-(3-hydroxyprop-1-ynyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methylsulfinyl-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indole-2-carbonitrile;5-[2-(3-hydroxyprop-1-ynyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methylsulfinyl-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile
• PubChem CID: 157433034
• Molecular Formula: C97H84N12O10S
• Molecular Weight: 1609.88 g/mol
• Exact Mass: 1608.62
• IUPAC Name: 4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indole-2-carbonitrile;5-[2-(3-hydroxyprop-1-ynyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methylsulfinyl-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile
• SMILES: CS(=O)c1ccc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)cc1C#N.N#Cc1cc(-c2cccc3[nH]c(C#CCO)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1COC1.N#Cc1cc2c(-c3ccc(OC4CCOCC4)c(C#N)c3)cccc2[nH]1
• InChI: InChI=1S/C27H24N4O3.C26H23N3O2S.C23H20N2O3.C21H17N3O2/c28-15-20-13-19(3-6-26(20)34-22-16-33-17-22)23-7-8-29-27-24(23)14-25(30-27)18-1-4-21(5-2-18)31-9-11-32-12-10-31;1-32(30)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)29-11-13-31-14-12-29;24-15-17-13-16(6-7-23(17)28-19-8-11-27-12-9-19)20-4-1-5-22-21(20)14-18(25-22)3-2-10-26;22-12-15-10-14(4-5-21(15)26-17-6-8-25-9-7-17)18-2-1-3-20-19(18)11-16(13-23)24-20/h1-8,13-14,22H,9-12,16-17H2,(H,29,30);2-10,15-16,28H,11-14H2,1H3;1,4-7,13-14,19,25-26H,8-12H2;1-5,10-11,17,24H,6-9H2
• InChIKey: BQTSTKQLFGCTEB-UHFFFAOYSA-N
• XLogP: 17.07
• TPSA: 312.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1609.88
LogP ≤ 5	17.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indole-2-carbonitrile;5-[2-(3-hydroxyprop-1-ynyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methylsulfinyl-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile?

The IUPAC name of 4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indole-2-carbonitrile;5-[2-(3-hydroxyprop-1-ynyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methylsulfinyl-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile (CID 157433034) is 4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indole-2-carbonitrile;5-[2-(3-hydroxyprop-1-ynyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methylsulfinyl-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile.

What is the SMILES notation for 4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indole-2-carbonitrile;5-[2-(3-hydroxyprop-1-ynyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methylsulfinyl-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile?

The canonical SMILES for 4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indole-2-carbonitrile;5-[2-(3-hydroxyprop-1-ynyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methylsulfinyl-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile is CS(=O)c1ccc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)cc1C#N.N#Cc1cc(-c2cccc3[nH]c(C#CCO)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1COC1.N#Cc1cc2c(-c3ccc(OC4CCOCC4)c(C#N)c3)cccc2[nH]1.

What is the InChIKey of 4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indole-2-carbonitrile;5-[2-(3-hydroxyprop-1-ynyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methylsulfinyl-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile?

The InChIKey is BQTSTKQLFGCTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3.C26H23N3O2S.C23H20N2O3.C21H17N3O2/c28-15-20-13-19(3-6-26(20)34-22-16-33-17-22)23-7-8-29-27-24(23)14-25(30-27)18-1-4-21(5-2-18)31-9-11-32-12-10-31;1-32(30)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)29-11-13-31-14-12-29;24-15-17-13-16(6-7-23(17)28-19-8-11-27-12-9-19)20-4-1-5-22-21(20)14-18(25-22)3-2-10-26;22-12-15-10-14(4-5-21(15)26-17-6-8-25-9-7-17)18-2-1-3-20-19(18)11-16(13-23)24-20/h1-8,13-14,22H,9-12,16-17H2,(H,29,30);2-10,15-16,28H,11-14H2,1H3;1,4-7,13-14,19,25-26H,8-12H2;1-5,10-11,17,24H,6-9H2.

What are the key properties of 4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indole-2-carbonitrile;5-[2-(3-hydroxyprop-1-ynyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methylsulfinyl-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile?

4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indole-2-carbonitrile;5-[2-(3-hydroxyprop-1-ynyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methylsulfinyl-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile has a molecular weight of 1609.88 g/mol, XLogP of 17.07, 15 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1H-indole-2-carbonitrile;5-[2-(3-hydroxyprop-1-ynyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-methylsulfinyl-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile is sourced from PubChem (CID 157433034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).