5-(2-cyclopropyl-1H-indol-4-yl)-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-pyrrolidin-1-ylbenzonitrile

C82H79N9O6 — CID 159607373

About 5-(2-cyclopropyl-1H-indol-4-yl)-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-pyrrolidin-1-ylbenzonitrile

5-(2-cyclopropyl-1H-indol-4-yl)-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-pyrrolidin-1-ylbenzonitrile (PubChem CID 159607373) has the molecular formula C82H79N9O6 and a molecular weight of 1286.59 g/mol. Its IUPAC name is 5-(2-cyclopropyl-1H-indol-4-yl)-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-pyrrolidin-1-ylbenzonitrile.

Molecular Properties

• Compound Name: 5-(2-cyclopropyl-1H-indol-4-yl)-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-pyrrolidin-1-ylbenzonitrile
• PubChem CID: 159607373
• Molecular Formula: C82H79N9O6
• Molecular Weight: 1286.59 g/mol
• Exact Mass: 1285.62
• IUPAC Name: 5-(2-cyclopropyl-1H-indol-4-yl)-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-pyrrolidin-1-ylbenzonitrile
• SMILES: N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1N1CCCC1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(C4CC4)cc23)ccc1OC1CCOCC1
• InChI: InChI=1S/C30H29N3O3.C29H28N4O.C23H22N2O2/c31-20-23-18-22(6-9-30(23)36-25-10-14-34-15-11-25)26-2-1-3-28-27(26)19-29(32-28)21-4-7-24(8-5-21)33-12-16-35-17-13-33;30-20-23-18-22(8-11-29(23)33-12-1-2-13-33)25-4-3-5-27-26(25)19-28(31-27)21-6-9-24(10-7-21)32-14-16-34-17-15-32;24-14-17-12-16(6-7-23(17)27-18-8-10-26-11-9-18)19-2-1-3-21-20(19)13-22(25-21)15-4-5-15/h1-9,18-19,25,32H,10-17H2;3-11,18-19,31H,1-2,12-17H2;1-3,6-7,12-13,15,18,25H,4-5,8-11H2
• InChIKey: MMGDWLAQPJKMQL-UHFFFAOYSA-N
• XLogP: 16.72
• TPSA: 183.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1286.59
LogP ≤ 5	16.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-cyclopropyl-1H-indol-4-yl)-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-pyrrolidin-1-ylbenzonitrile?

The IUPAC name of 5-(2-cyclopropyl-1H-indol-4-yl)-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-pyrrolidin-1-ylbenzonitrile (CID 159607373) is 5-(2-cyclopropyl-1H-indol-4-yl)-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-pyrrolidin-1-ylbenzonitrile.

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

The canonical SMILES for 5-(2-cyclopropyl-1H-indol-4-yl)-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-pyrrolidin-1-ylbenzonitrile is N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1N1CCCC1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(C4CC4)cc23)ccc1OC1CCOCC1.

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

The InChIKey is MMGDWLAQPJKMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O3.C29H28N4O.C23H22N2O2/c31-20-23-18-22(6-9-30(23)36-25-10-14-34-15-11-25)26-2-1-3-28-27(26)19-29(32-28)21-4-7-24(8-5-21)33-12-16-35-17-13-33;30-20-23-18-22(8-11-29(23)33-12-1-2-13-33)25-4-3-5-27-26(25)19-28(31-27)21-6-9-24(10-7-21)32-14-16-34-17-15-32;24-14-17-12-16(6-7-23(17)27-18-8-10-26-11-9-18)19-2-1-3-21-20(19)13-22(25-21)15-4-5-15/h1-9,18-19,25,32H,10-17H2;3-11,18-19,31H,1-2,12-17H2;1-3,6-7,12-13,15,18,25H,4-5,8-11H2.

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

5-(2-cyclopropyl-1H-indol-4-yl)-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-pyrrolidin-1-ylbenzonitrile has a molecular weight of 1286.59 g/mol, XLogP of 16.72, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-cyclopropyl-1H-indol-4-yl)-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-pyrrolidin-1-ylbenzonitrile is sourced from PubChem (CID 159607373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).