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

C29H36FN3O2 — CID 59305217

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

(E)-3-(4-fluoro-3-methylphenyl)-1-[4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 59305217) has the molecular formula C29H36FN3O2 and a molecular weight of 477.62 g/mol. Its IUPAC name is (E)-3-(4-fluoro-3-methylphenyl)-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-(4-fluoro-3-methylphenyl)-1-[4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 59305217
• Molecular Formula: C29H36FN3O2
• Molecular Weight: 477.62 g/mol
• Exact Mass: 477.28
• IUPAC Name: (E)-3-(4-fluoro-3-methylphenyl)-1-[4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidin-1-yl]prop-2-en-1-one
• SMILES: Cc1cc(/C=C/C(=O)N2CCC(C(O)CN3CCC4(CC3)CNc3ccccc34)CC2)ccc1F
• InChI: InChI=1S/C29H36FN3O2/c1-21-18-22(6-8-25(21)30)7-9-28(35)33-14-10-23(11-15-33)27(34)19-32-16-12-29(13-17-32)20-31-26-5-3-2-4-24(26)29/h2-9,18,23,27,31,34H,10-17,19-20H2,1H3/b9-7+
• InChIKey: GJMSMHHYHCNXNF-VQHVLOKHSA-N
• XLogP: 4.21
• TPSA: 55.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.62
LogP ≤ 5	4.21
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-(4-fluoro-3-methylphenyl)-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-(4-fluoro-3-methylphenyl)-1-[4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidin-1-yl]prop-2-en-1-one (CID 59305217) is (E)-3-(4-fluoro-3-methylphenyl)-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-(4-fluoro-3-methylphenyl)-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-(4-fluoro-3-methylphenyl)-1-[4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidin-1-yl]prop-2-en-1-one is Cc1cc(/C=C/C(=O)N2CCC(C(O)CN3CCC4(CC3)CNc3ccccc34)CC2)ccc1F.

What is the InChIKey of (E)-3-(4-fluoro-3-methylphenyl)-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 GJMSMHHYHCNXNF-VQHVLOKHSA-N. The full InChI is InChI=1S/C29H36FN3O2/c1-21-18-22(6-8-25(21)30)7-9-28(35)33-14-10-23(11-15-33)27(34)19-32-16-12-29(13-17-32)20-31-26-5-3-2-4-24(26)29/h2-9,18,23,27,31,34H,10-17,19-20H2,1H3/b9-7+.

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

(E)-3-(4-fluoro-3-methylphenyl)-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 477.62 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-fluoro-3-methylphenyl)-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 59305217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).