About (E)-1-[4-chloro-1-(2-oxopropyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(2-chlorophenyl)prop-2-en-1-one
(E)-1-[4-chloro-1-(2-oxopropyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(2-chlorophenyl)prop-2-en-1-one (PubChem CID 89415846) has the molecular formula C25H25Cl2NO2
and a molecular weight of 442.39 g/mol. Its IUPAC name is (E)-1-[4-chloro-1-(2-oxopropyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(2-chlorophenyl)prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-[4-chloro-1-(2-oxopropyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(2-chlorophenyl)prop-2-en-1-one |
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| PubChem CID | 89415846 |
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| Molecular Formula | C25H25Cl2NO2 |
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| Molecular Weight | 442.39 g/mol |
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| Exact Mass | 441.13 |
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| IUPAC Name | (E)-1-[4-chloro-1-(2-oxopropyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(2-chlorophenyl)prop-2-en-1-one |
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| SMILES | CC(=O)CC1CC2(CCN(C(=O)/C=C/c3ccccc3Cl)CC2)c2c(Cl)cccc21 |
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| InChI | InChI=1S/C25H25Cl2NO2/c1-17(29)15-19-16-25(24-20(19)6-4-8-22(24)27)11-13-28(14-12-25)23(30)10-9-18-5-2-3-7-21(18)26/h2-10,19H,11-16H2,1H3/b10-9+ |
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| InChIKey | NZQALKXCKUFDSD-MDZDMXLPSA-N |
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| XLogP | 6.03 |
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| TPSA | 37.38 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 442.39 |
| LogP ≤ 5 | 6.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-1-[4-chloro-1-(2-oxopropyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(2-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-chloro-1-(2-oxopropyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(2-chlorophenyl)prop-2-en-1-one (CID 89415846) is (E)-1-[4-chloro-1-(2-oxopropyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(2-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-chloro-1-(2-oxopropyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(2-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-chloro-1-(2-oxopropyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(2-chlorophenyl)prop-2-en-1-one is CC(=O)CC1CC2(CCN(C(=O)/C=C/c3ccccc3Cl)CC2)c2c(Cl)cccc21.
What is the InChIKey of (E)-1-[4-chloro-1-(2-oxopropyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(2-chlorophenyl)prop-2-en-1-one?
The InChIKey is NZQALKXCKUFDSD-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H25Cl2NO2/c1-17(29)15-19-16-25(24-20(19)6-4-8-22(24)27)11-13-28(14-12-25)23(30)10-9-18-5-2-3-7-21(18)26/h2-10,19H,11-16H2,1H3/b10-9+.
What are the key properties of (E)-1-[4-chloro-1-(2-oxopropyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(2-chlorophenyl)prop-2-en-1-one?
(E)-1-[4-chloro-1-(2-oxopropyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(2-chlorophenyl)prop-2-en-1-one has a molecular weight of 442.39 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-chloro-1-(2-oxopropyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(2-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 89415846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).