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

IUPAC2-(morpholin-4-ylmethyl)-5-[5-[(E)-3-morpholin-4-ylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESN#Cc1cc(-c2c[nH]c3ncc(/C=C/CN4CCOCC4)cc23)ccc1CN1CCOCC1
InChIInChI=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+
InChIKeyKEIWVXKRRFXFDH-OWOJBTEDSA-N
MW443.55 g/mol
LogP3.28
Rot. Bonds6

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 Name2-(morpholin-4-ylmethyl)-5-[5-[(E)-3-morpholin-4-ylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
PubChem CID72944365
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name2-(morpholin-4-ylmethyl)-5-[5-[(E)-3-morpholin-4-ylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
SMILESN#Cc1cc(-c2c[nH]c3ncc(/C=C/CN4CCOCC4)cc23)ccc1CN1CCOCC1
InChIInChI=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+
InChIKeyKEIWVXKRRFXFDH-OWOJBTEDSA-N
XLogP3.28
TPSA77.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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).