[5-chloro-1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-fluoro-4-pyridinyl)methanone

C27H23ClF3N3O — CID 53345415

About [5-chloro-1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-fluoro-4-pyridinyl)methanone

[5-chloro-1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-fluoro-4-pyridinyl)methanone (PubChem CID 53345415) has the molecular formula C27H23ClF3N3O and a molecular weight of 497.95 g/mol. Its IUPAC name is [5-chloro-1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-fluoro-4-pyridinyl)methanone.

Molecular Properties

• Compound Name: [5-chloro-1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-fluoro-4-pyridinyl)methanone
• PubChem CID: 53345415
• Molecular Formula: C27H23ClF3N3O
• Molecular Weight: 497.95 g/mol
• Exact Mass: 497.15
• IUPAC Name: [5-chloro-1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-fluoro-4-pyridinyl)methanone
• SMILES: O=C(c1ccnc(F)c1)N1CC2(CCN(C/C=C/c3ccc(F)cc3F)CC2)c2cc(Cl)ccc21
• InChI: InChI=1S/C27H23ClF3N3O/c28-20-4-6-24-22(15-20)27(17-34(24)26(35)19-7-10-32-25(31)14-19)8-12-33(13-9-27)11-1-2-18-3-5-21(29)16-23(18)30/h1-7,10,14-16H,8-9,11-13,17H2/b2-1+
• InChIKey: WQGLNPLGKRQZBS-OWOJBTEDSA-N
• XLogP: 5.86
• TPSA: 36.44 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.95
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-chloro-1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-fluoro-4-pyridinyl)methanone?

The IUPAC name of [5-chloro-1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-fluoro-4-pyridinyl)methanone (CID 53345415) is [5-chloro-1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-fluoro-4-pyridinyl)methanone.

What is the SMILES notation for [5-chloro-1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-fluoro-4-pyridinyl)methanone?

The canonical SMILES for [5-chloro-1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-fluoro-4-pyridinyl)methanone is O=C(c1ccnc(F)c1)N1CC2(CCN(C/C=C/c3ccc(F)cc3F)CC2)c2cc(Cl)ccc21.

What is the InChIKey of [5-chloro-1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-fluoro-4-pyridinyl)methanone?

The InChIKey is WQGLNPLGKRQZBS-OWOJBTEDSA-N. The full InChI is InChI=1S/C27H23ClF3N3O/c28-20-4-6-24-22(15-20)27(17-34(24)26(35)19-7-10-32-25(31)14-19)8-12-33(13-9-27)11-1-2-18-3-5-21(29)16-23(18)30/h1-7,10,14-16H,8-9,11-13,17H2/b2-1+.

What are the key properties of [5-chloro-1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-fluoro-4-pyridinyl)methanone?

[5-chloro-1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-fluoro-4-pyridinyl)methanone has a molecular weight of 497.95 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-1'-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-fluoro-4-pyridinyl)methanone is sourced from PubChem (CID 53345415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).