1-[4-hexyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-hydroxy-1H-indol-3-yl)ethanone

C33H37N5O2 — CID 155796428

About 1-[4-hexyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-hydroxy-1H-indol-3-yl)ethanone

1-[4-hexyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-hydroxy-1H-indol-3-yl)ethanone (PubChem CID 155796428) has the molecular formula C33H37N5O2 and a molecular weight of 535.69 g/mol. Its IUPAC name is 1-[4-hexyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-hydroxy-1H-indol-3-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-hexyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-hydroxy-1H-indol-3-yl)ethanone
• PubChem CID: 155796428
• Molecular Formula: C33H37N5O2
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.29
• IUPAC Name: 1-[4-hexyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-hydroxy-1H-indol-3-yl)ethanone
• SMILES: CCCCCCN1CCN(C(=O)Cc2c[nH]c3ccc(O)cc23)C(c2ncc(-c3ccc4ccccc4c3)[nH]2)C1
• InChI: InChI=1S/C33H37N5O2/c1-2-3-4-7-14-37-15-16-38(32(40)18-26-20-34-29-13-12-27(39)19-28(26)29)31(22-37)33-35-21-30(36-33)25-11-10-23-8-5-6-9-24(23)17-25/h5-6,8-13,17,19-21,31,34,39H,2-4,7,14-16,18,22H2,1H3,(H,35,36)
• InChIKey: YOJDSPNCLSNZDT-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 88.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-hexyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-hydroxy-1H-indol-3-yl)ethanone?

The IUPAC name of 1-[4-hexyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-hydroxy-1H-indol-3-yl)ethanone (CID 155796428) is 1-[4-hexyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-hydroxy-1H-indol-3-yl)ethanone.

What is the SMILES notation for 1-[4-hexyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-hydroxy-1H-indol-3-yl)ethanone?

The canonical SMILES for 1-[4-hexyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-hydroxy-1H-indol-3-yl)ethanone is CCCCCCN1CCN(C(=O)Cc2c[nH]c3ccc(O)cc23)C(c2ncc(-c3ccc4ccccc4c3)[nH]2)C1.

What is the InChIKey of 1-[4-hexyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-hydroxy-1H-indol-3-yl)ethanone?

The InChIKey is YOJDSPNCLSNZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O2/c1-2-3-4-7-14-37-15-16-38(32(40)18-26-20-34-29-13-12-27(39)19-28(26)29)31(22-37)33-35-21-30(36-33)25-11-10-23-8-5-6-9-24(23)17-25/h5-6,8-13,17,19-21,31,34,39H,2-4,7,14-16,18,22H2,1H3,(H,35,36).

What are the key properties of 1-[4-hexyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-hydroxy-1H-indol-3-yl)ethanone?

1-[4-hexyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-hydroxy-1H-indol-3-yl)ethanone has a molecular weight of 535.69 g/mol, XLogP of 6.43, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-hexyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-hydroxy-1H-indol-3-yl)ethanone is sourced from PubChem (CID 155796428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).