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 |
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| PubChem CID | 19927629 |
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| Molecular Formula | C35H48ClFN4O2 |
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| Molecular Weight | 611.25 g/mol |
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| Exact Mass | 610.34 |
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| IUPAC Name | 1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-3-(decoxymethyl)imidazolidin-2-one |
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| SMILES | CCCCCCCCCCOCN1CCN(CCN2CCC(c3cn(-c4ccc(F)cc4)c4ccc(Cl)cc34)CC2)C1=O |
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| 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 |
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| InChIKey | GJNYQLONPXZHTN-UHFFFAOYSA-N |
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| XLogP | 8.45 |
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| TPSA | 40.95 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| 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'} |
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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).