5-[2-(6-aminopyrazin-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(morpholin-4-ylmethyl)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-propan-2-yloxybenzonitrile

C₁₀₆H₉₉N₁₅O₈S — CID 158724217

About 5-[2-(6-aminopyrazin-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(morpholin-4-ylmethyl)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-propan-2-yloxybenzonitrile

5-[2-(6-aminopyrazin-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(morpholin-4-ylmethyl)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 158724217) has the molecular formula C₁₀₆H₉₉N₁₅O₈S and a molecular weight of 1743.12 g/mol. Its IUPAC name is 5-[2-(6-aminopyrazin-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(morpholin-4-ylmethyl)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

• Compound Name: 5-[2-(6-aminopyrazin-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(morpholin-4-ylmethyl)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-propan-2-yloxybenzonitrile
• PubChem CID: 158724217
• Molecular Formula: C₁₀₆H₉₉N₁₅O₈S
• Molecular Weight: 1743.12 g/mol
• Exact Mass: 1741.75
• IUPAC Name: 5-[2-(6-aminopyrazin-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(morpholin-4-ylmethyl)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-propan-2-yloxybenzonitrile
• SMILES: CC(C)Oc1ccc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)cc1C#N.Cc1ncc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)s1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1CN1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(-c4cncc(N)n4)cc23)ccc1OC1CCOCC1
• InChI: InChI=1S/C30H30N4O2.C28H27N3O2.C24H21N5O2.C24H21N3O2S/c31-20-25-18-23(4-5-24(25)21-33-10-14-35-15-11-33)27-2-1-3-29-28(27)19-30(32-29)22-6-8-26(9-7-22)34-12-16-36-17-13-34;1-19(2)33-28-11-8-21(16-22(28)18-29)24-4-3-5-26-25(24)17-27(30-26)20-6-9-23(10-7-20)31-12-14-32-15-13-31;25-12-16-10-15(4-5-23(16)31-17-6-8-30-9-7-17)18-2-1-3-20-19(18)11-21(28-20)22-13-27-14-24(26)29-22;1-15-26-14-24(30-15)22-12-20-19(3-2-4-21(20)27-22)16-5-6-23(17(11-16)13-25)29-18-7-9-28-10-8-18/h1-9,18-19,32H,10-17,21H2;3-11,16-17,19,30H,12-15H2,1-2H3;1-5,10-11,13-14,17,28H,6-9H2,(H2,26,29);2-6,11-12,14,18,27H,7-10H2,1H3
• InChIKey: IKHDVLRSRLRUJU-UHFFFAOYSA-N
• XLogP: 21.04
• TPSA: 306.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1743.12
LogP ≤ 5	21.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

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-(6-aminopyrazin-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(morpholin-4-ylmethyl)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-propan-2-yloxybenzonitrile?

The IUPAC name of 5-[2-(6-aminopyrazin-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(morpholin-4-ylmethyl)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-propan-2-yloxybenzonitrile (CID 158724217) is 5-[2-(6-aminopyrazin-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(morpholin-4-ylmethyl)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-propan-2-yloxybenzonitrile.

What is the SMILES notation for 5-[2-(6-aminopyrazin-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(morpholin-4-ylmethyl)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-propan-2-yloxybenzonitrile?

The canonical SMILES for 5-[2-(6-aminopyrazin-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(morpholin-4-ylmethyl)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)cc1C#N.Cc1ncc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)s1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1CN1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(-c4cncc(N)n4)cc23)ccc1OC1CCOCC1.

What is the InChIKey of 5-[2-(6-aminopyrazin-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(morpholin-4-ylmethyl)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-propan-2-yloxybenzonitrile?

The InChIKey is IKHDVLRSRLRUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O2.C28H27N3O2.C24H21N5O2.C24H21N3O2S/c31-20-25-18-23(4-5-24(25)21-33-10-14-35-15-11-33)27-2-1-3-29-28(27)19-30(32-29)22-6-8-26(9-7-22)34-12-16-36-17-13-34;1-19(2)33-28-11-8-21(16-22(28)18-29)24-4-3-5-26-25(24)17-27(30-26)20-6-9-23(10-7-20)31-12-14-32-15-13-31;25-12-16-10-15(4-5-23(16)31-17-6-8-30-9-7-17)18-2-1-3-20-19(18)11-21(28-20)22-13-27-14-24(26)29-22;1-15-26-14-24(30-15)22-12-20-19(3-2-4-21(20)27-22)16-5-6-23(17(11-16)13-25)29-18-7-9-28-10-8-18/h1-9,18-19,32H,10-17,21H2;3-11,16-17,19,30H,12-15H2,1-2H3;1-5,10-11,13-14,17,28H,6-9H2,(H2,26,29);2-6,11-12,14,18,27H,7-10H2,1H3.

What are the key properties of 5-[2-(6-aminopyrazin-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(morpholin-4-ylmethyl)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-propan-2-yloxybenzonitrile?

5-[2-(6-aminopyrazin-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(morpholin-4-ylmethyl)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 1743.12 g/mol, XLogP of 21.04, 18 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(6-aminopyrazin-2-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(2-methyl-1,3-thiazol-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(morpholin-4-ylmethyl)-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 158724217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158724217 — identifiers, structure, computed properties (public domain)

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