(E)-1-[4-chloro-1-(2-oxopropyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(2-chlorophenyl)prop-2-en-1-one

C25H25Cl2NO2 — CID 89415846

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
• PubChem CID: 89415846
• Molecular Formula: C25H25Cl2NO2
• Molecular Weight: 442.39 g/mol
• Exact Mass: 441.13
• 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
• SMILES: CC(=O)CC1CC2(CCN(C(=O)/C=C/c3ccccc3Cl)CC2)c2c(Cl)cccc21
• 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+
• InChIKey: NZQALKXCKUFDSD-MDZDMXLPSA-N
• XLogP: 6.03
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

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).