1-[1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-ethylindol-3-yl]ethanone

C31H36ClN3O2 — CID 58968460

About 1-[1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-ethylindol-3-yl]ethanone

1-[1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-ethylindol-3-yl]ethanone (PubChem CID 58968460) has the molecular formula C31H36ClN3O2 and a molecular weight of 518.10 g/mol. Its IUPAC name is 1-[1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-ethylindol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-ethylindol-3-yl]ethanone
• PubChem CID: 58968460
• Molecular Formula: C31H36ClN3O2
• Molecular Weight: 518.10 g/mol
• Exact Mass: 517.25
• IUPAC Name: 1-[1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-ethylindol-3-yl]ethanone
• SMILES: CCc1cccc2c(C(C)=O)cn(CCCN3CCN(CCOc4ccc(Cl)c5ccccc45)CC3)c12
• InChI: InChI=1S/C31H36ClN3O2/c1-3-24-8-6-11-27-28(23(2)36)22-35(31(24)27)15-7-14-33-16-18-34(19-17-33)20-21-37-30-13-12-29(32)25-9-4-5-10-26(25)30/h4-6,8-13,22H,3,7,14-21H2,1-2H3
• InChIKey: PTHNPUVGAMTWKR-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 37.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.10
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-ethylindol-3-yl]ethanone?

The IUPAC name of 1-[1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-ethylindol-3-yl]ethanone (CID 58968460) is 1-[1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-ethylindol-3-yl]ethanone.

What is the SMILES notation for 1-[1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-ethylindol-3-yl]ethanone?

The canonical SMILES for 1-[1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-ethylindol-3-yl]ethanone is CCc1cccc2c(C(C)=O)cn(CCCN3CCN(CCOc4ccc(Cl)c5ccccc45)CC3)c12.

What is the InChIKey of 1-[1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-ethylindol-3-yl]ethanone?

The InChIKey is PTHNPUVGAMTWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O2/c1-3-24-8-6-11-27-28(23(2)36)22-35(31(24)27)15-7-14-33-16-18-34(19-17-33)20-21-37-30-13-12-29(32)25-9-4-5-10-26(25)30/h4-6,8-13,22H,3,7,14-21H2,1-2H3.

What are the key properties of 1-[1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-ethylindol-3-yl]ethanone?

1-[1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-ethylindol-3-yl]ethanone has a molecular weight of 518.10 g/mol, XLogP of 6.30, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[4-[2-(4-chloronaphthalen-1-yl)oxyethyl]piperazin-1-yl]propyl]-7-ethylindol-3-yl]ethanone is sourced from PubChem (CID 58968460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).