2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile

C117H111N17O11 — CID 158467004

About 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile

2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile (PubChem CID 158467004) has the molecular formula C117H111N17O11 and a molecular weight of 1931.28 g/mol. Its IUPAC name is 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
• PubChem CID: 158467004
• Molecular Formula: C117H111N17O11
• Molecular Weight: 1931.28 g/mol
• Exact Mass: 1929.86
• IUPAC Name: 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
• SMILES: CC1(COc2ccc(-c3cccc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)COC1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1N1CCCC1=O.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1O[C@@H]1CCN(C(=O)CO)C1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1O[C@@H]1CCNC1
• InChI: InChI=1S/C30H29N5O4.C30H29N3O3.C29H26N4O2.C28H27N5O2/c31-17-22-15-21(3-6-28(22)39-24-8-10-35(18-24)29(37)19-36)25-7-9-32-30-26(25)16-27(33-30)20-1-4-23(5-2-20)34-11-13-38-14-12-34;1-30(18-35-19-30)20-36-29-10-7-22(15-23(29)17-31)25-3-2-4-27-26(25)16-28(32-27)21-5-8-24(9-6-21)33-11-13-34-14-12-33;30-19-22-17-21(8-11-28(22)33-12-2-5-29(33)34)24-3-1-4-26-25(24)18-27(31-26)20-6-9-23(10-7-20)32-13-15-35-16-14-32;29-17-21-15-20(3-6-27(21)35-23-7-9-30-18-23)24-8-10-31-28-25(24)16-26(32-28)19-1-4-22(5-2-19)33-11-13-34-14-12-33/h1-7,9,15-16,24,36H,8,10-14,18-19H2,(H,32,33);2-10,15-16,32H,11-14,18-20H2,1H3;1,3-4,6-11,17-18,31H,2,5,12-16H2;1-6,8,10,15-16,23,30H,7,9,11-14,18H2,(H,31,32)/t24-;;;23-/m1..1/s1
• InChIKey: HFWKXXQDXKAHAW-SKZBNWMOSA-N
• XLogP: 18.89
• TPSA: 343.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1931.28
LogP ≤ 5	18.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?

The IUPAC name of 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile (CID 158467004) is 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile.

What is the SMILES notation for 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?

The canonical SMILES for 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile is CC1(COc2ccc(-c3cccc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)COC1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1N1CCCC1=O.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1O[C@@H]1CCN(C(=O)CO)C1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1O[C@@H]1CCNC1.

What is the InChIKey of 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?

The InChIKey is HFWKXXQDXKAHAW-SKZBNWMOSA-N. The full InChI is InChI=1S/C30H29N5O4.C30H29N3O3.C29H26N4O2.C28H27N5O2/c31-17-22-15-21(3-6-28(22)39-24-8-10-35(18-24)29(37)19-36)25-7-9-32-30-26(25)16-27(33-30)20-1-4-23(5-2-20)34-11-13-38-14-12-34;1-30(18-35-19-30)20-36-29-10-7-22(15-23(29)17-31)25-3-2-4-27-26(25)16-28(32-27)21-5-8-24(9-6-21)33-11-13-34-14-12-33;30-19-22-17-21(8-11-28(22)33-12-2-5-29(33)34)24-3-1-4-26-25(24)18-27(31-26)20-6-9-23(10-7-20)32-13-15-35-16-14-32;29-17-21-15-20(3-6-27(21)35-23-7-9-30-18-23)24-8-10-31-28-25(24)16-26(32-28)19-1-4-22(5-2-19)33-11-13-34-14-12-33/h1-7,9,15-16,24,36H,8,10-14,18-19H2,(H,32,33);2-10,15-16,32H,11-14,18-20H2,1H3;1,3-4,6-11,17-18,31H,2,5,12-16H2;1-6,8,10,15-16,23,30H,7,9,11-14,18H2,(H,31,32)/t24-;;;23-/m1..1/s1.

What are the key properties of 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?

2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile has a molecular weight of 1931.28 g/mol, XLogP of 18.89, 21 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(2-oxopyrrolidin-1-yl)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile is sourced from PubChem (CID 158467004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).