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

C28H33BrFN3O2 — CID 59305208

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

(E)-3-(3-bromo-4-fluorophenyl)-1-[4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 59305208) has the molecular formula C28H33BrFN3O2 and a molecular weight of 542.49 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-fluorophenyl)-1-[4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(3-bromo-4-fluorophenyl)-1-[4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 59305208
• Molecular Formula: C28H33BrFN3O2
• Molecular Weight: 542.49 g/mol
• Exact Mass: 541.17
• IUPAC Name: (E)-3-(3-bromo-4-fluorophenyl)-1-[4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidin-1-yl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc(F)c(Br)c1)N1CCC(C(O)CN2CCC3(CC2)CNc2ccccc23)CC1
• InChI: InChI=1S/C28H33BrFN3O2/c29-23-17-20(5-7-24(23)30)6-8-27(35)33-13-9-21(10-14-33)26(34)18-32-15-11-28(12-16-32)19-31-25-4-2-1-3-22(25)28/h1-8,17,21,26,31,34H,9-16,18-19H2/b8-6+
• InChIKey: BJDURPZIEOGXGA-SOFGYWHQSA-N
• XLogP: 4.66
• TPSA: 55.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.49
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-3-(3-bromo-4-fluorophenyl)-1-[4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidin-1-yl]prop-2-en-1-one (CID 59305208) is (E)-3-(3-bromo-4-fluorophenyl)-1-[4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-(3-bromo-4-fluorophenyl)-1-[4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(F)c(Br)c1)N1CCC(C(O)CN2CCC3(CC2)CNc2ccccc23)CC1.

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

The InChIKey is BJDURPZIEOGXGA-SOFGYWHQSA-N. The full InChI is InChI=1S/C28H33BrFN3O2/c29-23-17-20(5-7-24(23)30)6-8-27(35)33-13-9-21(10-14-33)26(34)18-32-15-11-28(12-16-32)19-31-25-4-2-1-3-22(25)28/h1-8,17,21,26,31,34H,9-16,18-19H2/b8-6+.

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

(E)-3-(3-bromo-4-fluorophenyl)-1-[4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 542.49 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3-bromo-4-fluorophenyl)-1-[4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 59305208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).