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

C26H29N5O2 — CID 72944365

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

2-(morpholin-4-ylmethyl)-5-[5-[(E)-3-morpholin-4-ylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (PubChem CID 72944365) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-(morpholin-4-ylmethyl)-5-[5-[(E)-3-morpholin-4-ylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-(morpholin-4-ylmethyl)-5-[5-[(E)-3-morpholin-4-ylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
• PubChem CID: 72944365
• Molecular Formula: C26H29N5O2
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.23
• IUPAC Name: 2-(morpholin-4-ylmethyl)-5-[5-[(E)-3-morpholin-4-ylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
• SMILES: N#Cc1cc(-c2c[nH]c3ncc(/C=C/CN4CCOCC4)cc23)ccc1CN1CCOCC1
• InChI: InChI=1S/C26H29N5O2/c27-16-23-15-21(3-4-22(23)19-31-8-12-33-13-9-31)25-18-29-26-24(25)14-20(17-28-26)2-1-5-30-6-10-32-11-7-30/h1-4,14-15,17-18H,5-13,19H2,(H,28,29)/b2-1+
• InChIKey: KEIWVXKRRFXFDH-OWOJBTEDSA-N
• XLogP: 3.28
• TPSA: 77.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(morpholin-4-ylmethyl)-5-[5-[(E)-3-morpholin-4-ylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile (CID 72944365) is 2-(morpholin-4-ylmethyl)-5-[5-[(E)-3-morpholin-4-ylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile.

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

The canonical SMILES for 2-(morpholin-4-ylmethyl)-5-[5-[(E)-3-morpholin-4-ylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is N#Cc1cc(-c2c[nH]c3ncc(/C=C/CN4CCOCC4)cc23)ccc1CN1CCOCC1.

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

The InChIKey is KEIWVXKRRFXFDH-OWOJBTEDSA-N. The full InChI is InChI=1S/C26H29N5O2/c27-16-23-15-21(3-4-22(23)19-31-8-12-33-13-9-31)25-18-29-26-24(25)14-20(17-28-26)2-1-5-30-6-10-32-11-7-30/h1-4,14-15,17-18H,5-13,19H2,(H,28,29)/b2-1+.

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

2-(morpholin-4-ylmethyl)-5-[5-[(E)-3-morpholin-4-ylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile has a molecular weight of 443.55 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(morpholin-4-ylmethyl)-5-[5-[(E)-3-morpholin-4-ylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 72944365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).