(E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)ethyl]piperidin-1-yl]prop-2-en-1-one

C29H35F2N3O2 — CID 59305233

About (E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)ethyl]piperidin-1-yl]prop-2-en-1-one

(E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)ethyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 59305233) has the molecular formula C29H35F2N3O2 and a molecular weight of 495.61 g/mol. Its IUPAC name is (E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)ethyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)ethyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 59305233
• Molecular Formula: C29H35F2N3O2
• Molecular Weight: 495.61 g/mol
• Exact Mass: 495.27
• IUPAC Name: (E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)ethyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: CN1CC2(CCN(CC(O)C3CCN(C(=O)/C=C/c4cc(F)cc(F)c4)CC3)CC2)c2ccccc21
• InChI: InChI=1S/C29H35F2N3O2/c1-32-20-29(25-4-2-3-5-26(25)32)10-14-33(15-11-29)19-27(35)22-8-12-34(13-9-22)28(36)7-6-21-16-23(30)18-24(31)17-21/h2-7,16-18,22,27,35H,8-15,19-20H2,1H3/b7-6+
• InChIKey: PHNJRHBJOPCAEQ-VOTSOKGWSA-N
• XLogP: 4.06
• TPSA: 47.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.61
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
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-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)ethyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)ethyl]piperidin-1-yl]prop-2-en-1-one (CID 59305233) is (E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)ethyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)ethyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)ethyl]piperidin-1-yl]prop-2-en-1-one is CN1CC2(CCN(CC(O)C3CCN(C(=O)/C=C/c4cc(F)cc(F)c4)CC3)CC2)c2ccccc21.

What is the InChIKey of (E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)ethyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is PHNJRHBJOPCAEQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C29H35F2N3O2/c1-32-20-29(25-4-2-3-5-26(25)32)10-14-33(15-11-29)19-27(35)22-8-12-34(13-9-22)28(36)7-6-21-16-23(30)18-24(31)17-21/h2-7,16-18,22,27,35H,8-15,19-20H2,1H3/b7-6+.

What are the key properties of (E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)ethyl]piperidin-1-yl]prop-2-en-1-one?

(E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)ethyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 495.61 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,5-difluorophenyl)-1-[4-[1-hydroxy-2-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)ethyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 59305233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).