1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-3-(decoxymethyl)imidazolidin-2-one

C35H48ClFN4O2 — CID 19927629

About 1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-3-(decoxymethyl)imidazolidin-2-one

1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-3-(decoxymethyl)imidazolidin-2-one (PubChem CID 19927629) has the molecular formula C35H48ClFN4O2 and a molecular weight of 611.25 g/mol. Its IUPAC name is 1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-3-(decoxymethyl)imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-3-(decoxymethyl)imidazolidin-2-one
• PubChem CID: 19927629
• Molecular Formula: C35H48ClFN4O2
• Molecular Weight: 611.25 g/mol
• Exact Mass: 610.34
• IUPAC Name: 1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-3-(decoxymethyl)imidazolidin-2-one
• SMILES: CCCCCCCCCCOCN1CCN(CCN2CCC(c3cn(-c4ccc(F)cc4)c4ccc(Cl)cc34)CC2)C1=O
• InChI: InChI=1S/C35H48ClFN4O2/c1-2-3-4-5-6-7-8-9-24-43-27-40-23-22-39(35(40)42)21-20-38-18-16-28(17-19-38)33-26-41(31-13-11-30(37)12-14-31)34-15-10-29(36)25-32(33)34/h10-15,25-26,28H,2-9,16-24,27H2,1H3
• InChIKey: GJNYQLONPXZHTN-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 40.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.25
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
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-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-3-(decoxymethyl)imidazolidin-2-one?

The IUPAC name of 1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-3-(decoxymethyl)imidazolidin-2-one (CID 19927629) is 1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-3-(decoxymethyl)imidazolidin-2-one.

What is the SMILES notation for 1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-3-(decoxymethyl)imidazolidin-2-one?

The canonical SMILES for 1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-3-(decoxymethyl)imidazolidin-2-one is CCCCCCCCCCOCN1CCN(CCN2CCC(c3cn(-c4ccc(F)cc4)c4ccc(Cl)cc34)CC2)C1=O.

What is the InChIKey of 1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-3-(decoxymethyl)imidazolidin-2-one?

The InChIKey is GJNYQLONPXZHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48ClFN4O2/c1-2-3-4-5-6-7-8-9-24-43-27-40-23-22-39(35(40)42)21-20-38-18-16-28(17-19-38)33-26-41(31-13-11-30(37)12-14-31)34-15-10-29(36)25-32(33)34/h10-15,25-26,28H,2-9,16-24,27H2,1H3.

What are the key properties of 1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-3-(decoxymethyl)imidazolidin-2-one?

1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-3-(decoxymethyl)imidazolidin-2-one has a molecular weight of 611.25 g/mol, XLogP of 8.45, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-3-(decoxymethyl)imidazolidin-2-one is sourced from PubChem (CID 19927629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).