5-[5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1H-inden-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

C₉₀H₈₁FN₈O₈ — CID 160962420

About 5-[5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1H-inden-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1H-inden-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 160962420) has the molecular formula C₉₀H₈₁FN₈O₈ and a molecular weight of 1421.68 g/mol. Its IUPAC name is 5-[5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1H-inden-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 5-[5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1H-inden-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 160962420
• Molecular Formula: C₉₀H₈₁FN₈O₈
• Molecular Weight: 1421.68 g/mol
• Exact Mass: 1420.62
• IUPAC Name: 5-[5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1H-inden-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: N#Cc1cc(-c2c(F)ccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CC6(COC6)C5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc5c(c4)C=CC5)cc23)ccc1OC1CCOCC1
• InChI: InChI=1S/C31H29N3O3.C30H28FN3O3.C29H24N2O2/c32-16-23-14-22(6-9-30(23)37-25-10-12-35-13-11-25)26-2-1-3-28-27(26)15-29(33-28)21-4-7-24(8-5-21)34-17-31(18-34)19-36-20-31;31-26-6-7-27-25(18-28(33-27)20-1-4-23(5-2-20)34-11-15-36-16-12-34)30(26)21-3-8-29(22(17-21)19-32)37-24-9-13-35-14-10-24;30-18-23-16-21(9-10-29(23)33-24-11-13-32-14-12-24)25-5-2-6-27-26(25)17-28(31-27)22-8-7-19-3-1-4-20(19)15-22/h1-9,14-15,25,33H,10-13,17-20H2;1-8,17-18,24,33H,9-16H2;1-2,4-10,15-17,24,31H,3,11-14H2
• InChIKey: SXEGBJRBOMFTKX-UHFFFAOYSA-N
• XLogP: 18.18
• TPSA: 199.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1421.68
LogP ≤ 5	18.18
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-[5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1H-inden-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 5-[5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1H-inden-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 160962420) is 5-[5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1H-inden-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 5-[5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1H-inden-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 5-[5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1H-inden-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2c(F)ccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CC6(COC6)C5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc5c(c4)C=CC5)cc23)ccc1OC1CCOCC1.

What is the InChIKey of 5-[5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1H-inden-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is SXEGBJRBOMFTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3.C30H28FN3O3.C29H24N2O2/c32-16-23-14-22(6-9-30(23)37-25-10-12-35-13-11-25)26-2-1-3-28-27(26)15-29(33-28)21-4-7-24(8-5-21)34-17-31(18-34)19-36-20-31;31-26-6-7-27-25(18-28(33-27)20-1-4-23(5-2-20)34-11-15-36-16-12-34)30(26)21-3-8-29(22(17-21)19-32)37-24-9-13-35-14-10-24;30-18-23-16-21(9-10-29(23)33-24-11-13-32-14-12-24)25-5-2-6-27-26(25)17-28(31-27)22-8-7-19-3-1-4-20(19)15-22/h1-9,14-15,25,33H,10-13,17-20H2;1-8,17-18,24,33H,9-16H2;1-2,4-10,15-17,24,31H,3,11-14H2.

What are the key properties of 5-[5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1H-inden-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile?

5-[5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1H-inden-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1421.68 g/mol, XLogP of 18.18, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-fluoro-2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1H-inden-5-yl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 160962420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160962420 — identifiers, structure, computed properties (public domain)

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