3-(3-chloro-4-fluorophenyl)-1-[4-(1-hydroxy-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)piperidin-1-yl]prop-2-en-1-one

C29H34ClFN2O2 — CID 76739706

About 3-(3-chloro-4-fluorophenyl)-1-[4-(1-hydroxy-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)piperidin-1-yl]prop-2-en-1-one

3-(3-chloro-4-fluorophenyl)-1-[4-(1-hydroxy-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 76739706) has the molecular formula C29H34ClFN2O2 and a molecular weight of 497.05 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[4-(1-hydroxy-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(3-chloro-4-fluorophenyl)-1-[4-(1-hydroxy-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 76739706
• Molecular Formula: C29H34ClFN2O2
• Molecular Weight: 497.05 g/mol
• Exact Mass: 496.23
• IUPAC Name: 3-(3-chloro-4-fluorophenyl)-1-[4-(1-hydroxy-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)piperidin-1-yl]prop-2-en-1-one
• SMILES: O=C(C=Cc1ccc(F)c(Cl)c1)N1CCC(C(O)CN2CCC3(CCc4ccccc43)CC2)CC1
• InChI: InChI=1S/C29H34ClFN2O2/c30-25-19-21(5-7-26(25)31)6-8-28(35)33-15-10-23(11-16-33)27(34)20-32-17-13-29(14-18-32)12-9-22-3-1-2-4-24(22)29/h1-8,19,23,27,34H,9-18,20H2
• InChIKey: PMLRAXGGDBLCBR-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.05
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-(1-hydroxy-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-(1-hydroxy-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)piperidin-1-yl]prop-2-en-1-one (CID 76739706) is 3-(3-chloro-4-fluorophenyl)-1-[4-(1-hydroxy-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[4-(1-hydroxy-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[4-(1-hydroxy-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)piperidin-1-yl]prop-2-en-1-one is O=C(C=Cc1ccc(F)c(Cl)c1)N1CCC(C(O)CN2CCC3(CCc4ccccc43)CC2)CC1.

What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[4-(1-hydroxy-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)piperidin-1-yl]prop-2-en-1-one?

The InChIKey is PMLRAXGGDBLCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN2O2/c30-25-19-21(5-7-26(25)31)6-8-28(35)33-15-10-23(11-16-33)27(34)20-32-17-13-29(14-18-32)12-9-22-3-1-2-4-24(22)29/h1-8,19,23,27,34H,9-18,20H2.

What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[4-(1-hydroxy-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)piperidin-1-yl]prop-2-en-1-one?

3-(3-chloro-4-fluorophenyl)-1-[4-(1-hydroxy-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 497.05 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-fluorophenyl)-1-[4-(1-hydroxy-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 76739706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).