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

C33H35N3O3 — CID 163604825

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

2-(oxan-4-yloxy)-5-[2-[4-(5-propoxypent-1-en-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (PubChem CID 163604825) has the molecular formula C33H35N3O3 and a molecular weight of 521.66 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-[4-(5-propoxypent-1-en-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-(oxan-4-yloxy)-5-[2-[4-(5-propoxypent-1-en-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
• PubChem CID: 163604825
• Molecular Formula: C33H35N3O3
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.27
• IUPAC Name: 2-(oxan-4-yloxy)-5-[2-[4-(5-propoxypent-1-en-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
• SMILES: C=C(CCCOCCC)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)cc1
• InChI: InChI=1S/C33H35N3O3/c1-3-16-37-17-4-5-23(2)24-6-8-25(9-7-24)31-21-30-29(12-15-35-33(30)36-31)26-10-11-32(27(20-26)22-34)39-28-13-18-38-19-14-28/h6-12,15,20-21,28H,2-5,13-14,16-19H2,1H3,(H,35,36)
• InChIKey: HAVJZBZEZUZKTA-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 80.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(oxan-4-yloxy)-5-[2-[4-(5-propoxypent-1-en-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (CID 163604825) is 2-(oxan-4-yloxy)-5-[2-[4-(5-propoxypent-1-en-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.

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

The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-[4-(5-propoxypent-1-en-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is C=C(CCCOCCC)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)cc1.

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

The InChIKey is HAVJZBZEZUZKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O3/c1-3-16-37-17-4-5-23(2)24-6-8-25(9-7-24)31-21-30-29(12-15-35-33(30)36-31)26-10-11-32(27(20-26)22-34)39-28-13-18-38-19-14-28/h6-12,15,20-21,28H,2-5,13-14,16-19H2,1H3,(H,35,36).

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

2-(oxan-4-yloxy)-5-[2-[4-(5-propoxypent-1-en-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile has a molecular weight of 521.66 g/mol, XLogP of 7.55, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(oxan-4-yloxy)-5-[2-[4-(5-propoxypent-1-en-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 163604825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).