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

C31H31N5O4 — CID 118537530

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

5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537530) has the molecular formula C31H31N5O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 118537530
• Molecular Formula: C31H31N5O4
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.24
• IUPAC Name: 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCN(C(=O)CO)CC5)cc4)cc23)ccc1OC1CCOCC1
• InChI: InChI=1S/C31H31N5O4/c32-19-23-17-22(3-6-29(23)40-25-8-15-39-16-9-25)26-7-10-33-31-27(26)18-28(34-31)21-1-4-24(5-2-21)35-11-13-36(14-12-35)30(38)20-37/h1-7,10,17-18,25,37H,8-9,11-16,20H2,(H,33,34)
• InChIKey: VOPOLSPZVRKLLA-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 114.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537530) is 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

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

The canonical SMILES for 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCN(C(=O)CO)CC5)cc4)cc23)ccc1OC1CCOCC1.

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

The InChIKey is VOPOLSPZVRKLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4/c32-19-23-17-22(3-6-29(23)40-25-8-15-39-16-9-25)26-7-10-33-31-27(26)18-28(34-31)21-1-4-24(5-2-21)35-11-13-36(14-12-35)30(38)20-37/h1-7,10,17-18,25,37H,8-9,11-16,20H2,(H,33,34).

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

5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 537.62 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).