5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

C₈₅H₇₈FN₉O₇ — CID 158939943

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

5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 158939943) has the molecular formula C₈₅H₇₈FN₉O₇ and a molecular weight of 1356.61 g/mol. Its IUPAC name is 5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 158939943
• Molecular Formula: C₈₅H₇₈FN₉O₇
• Molecular Weight: 1356.61 g/mol
• Exact Mass: 1355.60
• IUPAC Name: 5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)c(F)c4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(-c4cccc(N5CCOCC5)c4)cc23)ccc1OC1CCOCC1.N#Cc1cccc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)c1
• InChI: InChI=1S/C30H28FN3O3.C30H29N3O3.C25H21N3O/c31-26-17-21(4-6-29(26)34-10-14-36-15-11-34)28-18-25-24(2-1-3-27(25)33-28)20-5-7-30(22(16-20)19-32)37-23-8-12-35-13-9-23;31-20-23-17-21(7-8-30(23)36-25-9-13-34-14-10-25)26-5-2-6-28-27(26)19-29(32-28)22-3-1-4-24(18-22)33-11-15-35-16-12-33;26-17-18-3-1-4-20(15-18)22-5-2-6-24-23(22)16-25(27-24)19-7-9-21(10-8-19)28-11-13-29-14-12-28/h1-7,16-18,23,33H,8-15H2;1-8,17-19,25,32H,9-16H2;1-10,15-16,27H,11-14H2
• InChIKey: JKCVDVFJRQSEEJ-UHFFFAOYSA-N
• XLogP: 16.89
• TPSA: 193.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1356.61
LogP ≤ 5	16.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of 5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 158939943) is 5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.

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

The canonical SMILES for 5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)c(F)c4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(-c4cccc(N5CCOCC5)c4)cc23)ccc1OC1CCOCC1.N#Cc1cccc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)c1.

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

The InChIKey is JKCVDVFJRQSEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O3.C30H29N3O3.C25H21N3O/c31-26-17-21(4-6-29(26)34-10-14-36-15-11-34)28-18-25-24(2-1-3-27(25)33-28)20-5-7-30(22(16-20)19-32)37-23-8-12-35-13-9-23;31-20-23-17-21(7-8-30(23)36-25-9-13-34-14-10-25)26-5-2-6-28-27(26)19-29(32-28)22-3-1-4-24(18-22)33-11-15-35-16-12-33;26-17-18-3-1-4-20(15-18)22-5-2-6-24-23(22)16-25(27-24)19-7-9-21(10-8-19)28-11-13-29-14-12-28/h1-7,16-18,23,33H,8-15H2;1-8,17-19,25,32H,9-16H2;1-10,15-16,27H,11-14H2.

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

5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1356.61 g/mol, XLogP of 16.89, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3-fluoro-4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;3-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(3-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 158939943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158939943 — identifiers, structure, computed properties (public domain)

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