5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C28H25N3O4 — CID 118537675

About 5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537675) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is 5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 118537675
• Molecular Formula: C28H25N3O4
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.18
• IUPAC Name: 5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(C5(O)COC5)cc4)cc23)ccc1OC1CCOCC1
• InChI: InChI=1S/C28H25N3O4/c29-15-20-13-19(3-6-26(20)35-22-8-11-33-12-9-22)23-7-10-30-27-24(23)14-25(31-27)18-1-4-21(5-2-18)28(32)16-34-17-28/h1-7,10,13-14,22,32H,8-9,11-12,16-17H2,(H,30,31)
• InChIKey: VZLQAULNDFJYPL-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 100.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537675) is 5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(C5(O)COC5)cc4)cc23)ccc1OC1CCOCC1.

What is the InChIKey of 5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is VZLQAULNDFJYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4/c29-15-20-13-19(3-6-26(20)35-22-8-11-33-12-9-22)23-7-10-30-27-24(23)14-25(31-27)18-1-4-21(5-2-18)28(32)16-34-17-28/h1-7,10,13-14,22,32H,8-9,11-12,16-17H2,(H,30,31).

What are the key properties of 5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 467.53 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).