5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(2-oxo-1H-pyridin-4-yl)-1H-indol-4-yl]benzonitrile

C81H75N9O10 — CID 159642221

About 5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(2-oxo-1H-pyridin-4-yl)-1H-indol-4-yl]benzonitrile

5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(2-oxo-1H-pyridin-4-yl)-1H-indol-4-yl]benzonitrile (PubChem CID 159642221) has the molecular formula C81H75N9O10 and a molecular weight of 1334.54 g/mol. Its IUPAC name is 5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(2-oxo-1H-pyridin-4-yl)-1H-indol-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(2-oxo-1H-pyridin-4-yl)-1H-indol-4-yl]benzonitrile
• PubChem CID: 159642221
• Molecular Formula: C81H75N9O10
• Molecular Weight: 1334.54 g/mol
• Exact Mass: 1333.56
• IUPAC Name: 5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(2-oxo-1H-pyridin-4-yl)-1H-indol-4-yl]benzonitrile
• SMILES: N#Cc1cc(-c2cccc3[nH]c(-c4cc[nH]c(=O)c4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCCOC1.N#Cc1cc(-c2cccc3[nH]c(C4=CCN(C(=O)CO)C4)cc23)ccc1OC1CCCOC1
• InChI: InChI=1S/C30H29N3O3.C26H25N3O4.C25H21N3O3/c31-19-23-17-22(8-11-30(23)36-25-3-2-14-35-20-25)26-4-1-5-28-27(26)18-29(32-28)21-6-9-24(10-7-21)33-12-15-34-16-13-33;27-13-19-11-17(6-7-25(19)33-20-3-2-10-32-16-20)21-4-1-5-23-22(21)12-24(28-23)18-8-9-29(14-18)26(31)15-30;26-15-18-12-16(4-5-24(18)31-19-7-10-30-11-8-19)20-2-1-3-22-21(20)14-23(28-22)17-6-9-27-25(29)13-17/h1,4-11,17-18,25,32H,2-3,12-16,20H2;1,4-8,11-12,20,28,30H,2-3,9-10,14-16H2;1-6,9,12-14,19,28H,7-8,10-11H2,(H,27,29)
• InChIKey: MQMQWCNHEISGAX-UHFFFAOYSA-N
• XLogP: 13.87
• TPSA: 259.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1334.54
LogP ≤ 5	13.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(2-oxo-1H-pyridin-4-yl)-1H-indol-4-yl]benzonitrile?

The IUPAC name of 5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(2-oxo-1H-pyridin-4-yl)-1H-indol-4-yl]benzonitrile (CID 159642221) is 5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(2-oxo-1H-pyridin-4-yl)-1H-indol-4-yl]benzonitrile.

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

The canonical SMILES for 5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(2-oxo-1H-pyridin-4-yl)-1H-indol-4-yl]benzonitrile is N#Cc1cc(-c2cccc3[nH]c(-c4cc[nH]c(=O)c4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCCOC1.N#Cc1cc(-c2cccc3[nH]c(C4=CCN(C(=O)CO)C4)cc23)ccc1OC1CCCOC1.

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

The InChIKey is MQMQWCNHEISGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O3.C26H25N3O4.C25H21N3O3/c31-19-23-17-22(8-11-30(23)36-25-3-2-14-35-20-25)26-4-1-5-28-27(26)18-29(32-28)21-6-9-24(10-7-21)33-12-15-34-16-13-33;27-13-19-11-17(6-7-25(19)33-20-3-2-10-32-16-20)21-4-1-5-23-22(21)12-24(28-23)18-8-9-29(14-18)26(31)15-30;26-15-18-12-16(4-5-24(18)31-19-7-10-30-11-8-19)20-2-1-3-22-21(20)14-23(28-22)17-6-9-27-25(29)13-17/h1,4-11,17-18,25,32H,2-3,12-16,20H2;1,4-8,11-12,20,28,30H,2-3,9-10,14-16H2;1-6,9,12-14,19,28H,7-8,10-11H2,(H,27,29).

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

5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(2-oxo-1H-pyridin-4-yl)-1H-indol-4-yl]benzonitrile has a molecular weight of 1334.54 g/mol, XLogP of 13.87, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[1-(2-hydroxyacetyl)-2,5-dihydropyrrol-3-yl]-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(2-oxo-1H-pyridin-4-yl)-1H-indol-4-yl]benzonitrile is sourced from PubChem (CID 159642221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).