acetylene;butane;2-hydroxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

C30H32N4O2 — CID 144973280

About acetylene;butane;2-hydroxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

acetylene;butane;2-hydroxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (PubChem CID 144973280) has the molecular formula C30H32N4O2 and a molecular weight of 480.61 g/mol. Its IUPAC name is acetylene;butane;2-hydroxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: acetylene;butane;2-hydroxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
• PubChem CID: 144973280
• Molecular Formula: C30H32N4O2
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.25
• IUPAC Name: acetylene;butane;2-hydroxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
• SMILES: C#C.CCCC.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1O
• InChI: InChI=1S/C24H20N4O2.C4H10.C2H2/c25-15-18-13-17(3-6-23(18)29)20-7-8-26-24-21(20)14-22(27-24)16-1-4-19(5-2-16)28-9-11-30-12-10-28;1-3-4-2;1-2/h1-8,13-14,29H,9-12H2,(H,26,27);3-4H2,1-2H3;1-2H
• InChIKey: SODXFBATAVVXRT-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 85.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;butane;2-hydroxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?

The IUPAC name of acetylene;butane;2-hydroxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (CID 144973280) is acetylene;butane;2-hydroxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.

What is the SMILES notation for acetylene;butane;2-hydroxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?

The canonical SMILES for acetylene;butane;2-hydroxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is C#C.CCCC.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1O.

What is the InChIKey of acetylene;butane;2-hydroxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?

The InChIKey is SODXFBATAVVXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2.C4H10.C2H2/c25-15-18-13-17(3-6-23(18)29)20-7-8-26-24-21(20)14-22(27-24)16-1-4-19(5-2-16)28-9-11-30-12-10-28;1-3-4-2;1-2/h1-8,13-14,29H,9-12H2,(H,26,27);3-4H2,1-2H3;1-2H.

What are the key properties of acetylene;butane;2-hydroxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?

acetylene;butane;2-hydroxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile has a molecular weight of 480.61 g/mol, XLogP of 6.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;butane;2-hydroxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 144973280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).