5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C₂₉H₂₈N₄O₃ — CID 118551851

About 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118551851) has the molecular formula C₂₉H₂₈N₄O₃ and a molecular weight of 480.57 g/mol. Its IUPAC name is 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 118551851
• Molecular Formula: C₂₉H₂₈N₄O₃
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.22
• IUPAC Name: 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: N#Cc1cc(-c2nccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCOCC1
• InChI: InChI=1S/C29H28N4O3/c30-19-22-17-21(3-6-28(22)36-24-8-13-34-14-9-24)29-25-18-27(32-26(25)7-10-31-29)20-1-4-23(5-2-20)33-11-15-35-16-12-33/h1-7,10,17-18,24,32H,8-9,11-16H2
• InChIKey: PORPOFSRWXHHPC-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 83.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118551851) is 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

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

The canonical SMILES for 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2nccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCOCC1.

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

The InChIKey is PORPOFSRWXHHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c30-19-22-17-21(3-6-28(22)36-24-8-13-34-14-9-24)29-25-18-27(32-26(25)7-10-31-29)20-1-4-23(5-2-20)33-11-15-35-16-12-33/h1-7,10,17-18,24,32H,8-9,11-16H2.

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

5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 480.57 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118551851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118551851 — identifiers, structure, computed properties (public domain)

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