2-(1-acetylpyrrolidin-3-yl)oxy-5-[5-(3-morpholin-4-ylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile

C27H29N5O3 — CID 123876586

About 2-(1-acetylpyrrolidin-3-yl)oxy-5-[5-(3-morpholin-4-ylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile

2-(1-acetylpyrrolidin-3-yl)oxy-5-[5-(3-morpholin-4-ylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (PubChem CID 123876586) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-(1-acetylpyrrolidin-3-yl)oxy-5-[5-(3-morpholin-4-ylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-(1-acetylpyrrolidin-3-yl)oxy-5-[5-(3-morpholin-4-ylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
• PubChem CID: 123876586
• Molecular Formula: C27H29N5O3
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.23
• IUPAC Name: 2-(1-acetylpyrrolidin-3-yl)oxy-5-[5-(3-morpholin-4-ylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
• SMILES: CC(=O)N1CCC(Oc2ccc(-c3c[nH]c4ncc(C=CCN5CCOCC5)cc34)cc2C#N)C1
• InChI: InChI=1S/C27H29N5O3/c1-19(33)32-8-6-23(18-32)35-26-5-4-21(14-22(26)15-28)25-17-30-27-24(25)13-20(16-29-27)3-2-7-31-9-11-34-12-10-31/h2-5,13-14,16-17,23H,6-12,18H2,1H3,(H,29,30)
• InChIKey: FYNZPEJHVJDDPL-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 94.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpyrrolidin-3-yl)oxy-5-[5-(3-morpholin-4-ylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?

The IUPAC name of 2-(1-acetylpyrrolidin-3-yl)oxy-5-[5-(3-morpholin-4-ylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (CID 123876586) is 2-(1-acetylpyrrolidin-3-yl)oxy-5-[5-(3-morpholin-4-ylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.

What is the SMILES notation for 2-(1-acetylpyrrolidin-3-yl)oxy-5-[5-(3-morpholin-4-ylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?

The canonical SMILES for 2-(1-acetylpyrrolidin-3-yl)oxy-5-[5-(3-morpholin-4-ylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is CC(=O)N1CCC(Oc2ccc(-c3c[nH]c4ncc(C=CCN5CCOCC5)cc34)cc2C#N)C1.

What is the InChIKey of 2-(1-acetylpyrrolidin-3-yl)oxy-5-[5-(3-morpholin-4-ylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?

The InChIKey is FYNZPEJHVJDDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-19(33)32-8-6-23(18-32)35-26-5-4-21(14-22(26)15-28)25-17-30-27-24(25)13-20(16-29-27)3-2-7-31-9-11-34-12-10-31/h2-5,13-14,16-17,23H,6-12,18H2,1H3,(H,29,30).

What are the key properties of 2-(1-acetylpyrrolidin-3-yl)oxy-5-[5-(3-morpholin-4-ylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile?

2-(1-acetylpyrrolidin-3-yl)oxy-5-[5-(3-morpholin-4-ylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile has a molecular weight of 471.56 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-acetylpyrrolidin-3-yl)oxy-5-[5-(3-morpholin-4-ylprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 123876586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).