5-[5-[3-[2-hydroxyethyl(methyl)amino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile

C25H28N4O3 — CID 123475872

About 5-[5-[3-[2-hydroxyethyl(methyl)amino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile

5-[5-[3-[2-hydroxyethyl(methyl)amino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 123475872) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 5-[5-[3-[2-hydroxyethyl(methyl)amino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 5-[5-[3-[2-hydroxyethyl(methyl)amino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 123475872
• Molecular Formula: C25H28N4O3
• Molecular Weight: 432.52 g/mol
• Exact Mass: 432.22
• IUPAC Name: 5-[5-[3-[2-hydroxyethyl(methyl)amino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: CN(CC=Cc1cnc2[nH]cc(-c3ccc(OC4CCOCC4)c(C#N)c3)c2c1)CCO
• InChI: InChI=1S/C25H28N4O3/c1-29(9-10-30)8-2-3-18-13-22-23(17-28-25(22)27-16-18)19-4-5-24(20(14-19)15-26)32-21-6-11-31-12-7-21/h2-5,13-14,16-17,21,30H,6-12H2,1H3,(H,27,28)
• InChIKey: DPVXEDFGCAZFEV-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 94.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.52
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[2-hydroxyethyl(methyl)amino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 5-[5-[3-[2-hydroxyethyl(methyl)amino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile (CID 123475872) is 5-[5-[3-[2-hydroxyethyl(methyl)amino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 5-[5-[3-[2-hydroxyethyl(methyl)amino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 5-[5-[3-[2-hydroxyethyl(methyl)amino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile is CN(CC=Cc1cnc2[nH]cc(-c3ccc(OC4CCOCC4)c(C#N)c3)c2c1)CCO.

What is the InChIKey of 5-[5-[3-[2-hydroxyethyl(methyl)amino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is DPVXEDFGCAZFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-29(9-10-30)8-2-3-18-13-22-23(17-28-25(22)27-16-18)19-4-5-24(20(14-19)15-26)32-21-6-11-31-12-7-21/h2-5,13-14,16-17,21,30H,6-12H2,1H3,(H,27,28).

What are the key properties of 5-[5-[3-[2-hydroxyethyl(methyl)amino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile?

5-[5-[3-[2-hydroxyethyl(methyl)amino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 432.52 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[3-[2-hydroxyethyl(methyl)amino]prop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 123475872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).