[5-chloro-1'-[3-(4-chlorophenyl)-3-fluoroprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone

C27H23Cl3FN3O — CID 76672262

About [5-chloro-1'-[3-(4-chlorophenyl)-3-fluoroprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone

[5-chloro-1'-[3-(4-chlorophenyl)-3-fluoroprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone (PubChem CID 76672262) has the molecular formula C27H23Cl3FN3O and a molecular weight of 530.86 g/mol. Its IUPAC name is [5-chloro-1'-[3-(4-chlorophenyl)-3-fluoroprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone.

Molecular Properties

• Compound Name: [5-chloro-1'-[3-(4-chlorophenyl)-3-fluoroprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone
• PubChem CID: 76672262
• Molecular Formula: C27H23Cl3FN3O
• Molecular Weight: 530.86 g/mol
• Exact Mass: 529.09
• IUPAC Name: [5-chloro-1'-[3-(4-chlorophenyl)-3-fluoroprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone
• SMILES: O=C(c1ccnc(Cl)c1)N1CC2(CCN(CC=C(F)c3ccc(Cl)cc3)CC2)c2cc(Cl)ccc21
• InChI: InChI=1S/C27H23Cl3FN3O/c28-20-3-1-18(2-4-20)23(31)8-12-33-13-9-27(10-14-33)17-34(24-6-5-21(29)16-22(24)27)26(35)19-7-11-32-25(30)15-19/h1-8,11,15-16H,9-10,12-14,17H2
• InChIKey: KKZWKLVDDUBYDL-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 36.44 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.86
LogP ≤ 5	7.05
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'-[3-(4-chlorophenyl)-3-fluoroprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone?

The IUPAC name of [5-chloro-1'-[3-(4-chlorophenyl)-3-fluoroprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone (CID 76672262) is [5-chloro-1'-[3-(4-chlorophenyl)-3-fluoroprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone.

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

The canonical SMILES for [5-chloro-1'-[3-(4-chlorophenyl)-3-fluoroprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone is O=C(c1ccnc(Cl)c1)N1CC2(CCN(CC=C(F)c3ccc(Cl)cc3)CC2)c2cc(Cl)ccc21.

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

The InChIKey is KKZWKLVDDUBYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl3FN3O/c28-20-3-1-18(2-4-20)23(31)8-12-33-13-9-27(10-14-33)17-34(24-6-5-21(29)16-22(24)27)26(35)19-7-11-32-25(30)15-19/h1-8,11,15-16H,9-10,12-14,17H2.

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

[5-chloro-1'-[3-(4-chlorophenyl)-3-fluoroprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone has a molecular weight of 530.86 g/mol, XLogP of 7.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-1'-[3-(4-chlorophenyl)-3-fluoroprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone is sourced from PubChem (CID 76672262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).