4-[4-[2-(4-chlorophenyl)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C32H30ClN5O3 — CID 165136398

About 4-[4-[2-(4-chlorophenyl)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[2-(4-chlorophenyl)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 165136398) has the molecular formula C32H30ClN5O3 and a molecular weight of 568.08 g/mol. Its IUPAC name is 4-[4-[2-(4-chlorophenyl)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[2-(4-chlorophenyl)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 165136398
• Molecular Formula: C32H30ClN5O3
• Molecular Weight: 568.08 g/mol
• Exact Mass: 567.20
• IUPAC Name: 4-[4-[2-(4-chlorophenyl)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: NC(=O)c1ccc(N2CCN(CC(O)(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C32H30ClN5O3/c33-25-8-6-24(7-9-25)32(40,23-4-2-1-3-5-23)21-37-14-16-38(17-15-37)26-10-11-28(30(34)39)29(19-26)41-27-18-22-12-13-35-31(22)36-20-27/h1-13,18-20,40H,14-17,21H2,(H2,34,39)(H,35,36)
• InChIKey: HXUGJBHJMJJJPV-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 107.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.08
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-chlorophenyl)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[2-(4-chlorophenyl)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 165136398) is 4-[4-[2-(4-chlorophenyl)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[2-(4-chlorophenyl)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[2-(4-chlorophenyl)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is NC(=O)c1ccc(N2CCN(CC(O)(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1Oc1cnc2[nH]ccc2c1.

What is the InChIKey of 4-[4-[2-(4-chlorophenyl)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is HXUGJBHJMJJJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN5O3/c33-25-8-6-24(7-9-25)32(40,23-4-2-1-3-5-23)21-37-14-16-38(17-15-37)26-10-11-28(30(34)39)29(19-26)41-27-18-22-12-13-35-31(22)36-20-27/h1-13,18-20,40H,14-17,21H2,(H2,34,39)(H,35,36).

What are the key properties of 4-[4-[2-(4-chlorophenyl)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[2-(4-chlorophenyl)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 568.08 g/mol, XLogP of 5.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(4-chlorophenyl)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 165136398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).