(2,4-dichlorophenyl)-[5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone

C26H22Cl2FN3O3 — CID 23855583

About (2,4-dichlorophenyl)-[5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone

(2,4-dichlorophenyl)-[5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone (PubChem CID 23855583) has the molecular formula C26H22Cl2FN3O3 and a molecular weight of 514.38 g/mol. Its IUPAC name is (2,4-dichlorophenyl)-[5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone.

Molecular Properties

• Compound Name: (2,4-dichlorophenyl)-[5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
• PubChem CID: 23855583
• Molecular Formula: C26H22Cl2FN3O3
• Molecular Weight: 514.38 g/mol
• Exact Mass: 513.10
• IUPAC Name: (2,4-dichlorophenyl)-[5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
• SMILES: O=C(c1ccc(Cl)cc1Cl)N1CC2(CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c2cc(F)ccc21
• InChI: InChI=1S/C26H22Cl2FN3O3/c27-18-3-7-21(23(28)13-18)25(33)31-16-26(22-14-19(29)4-8-24(22)31)9-11-30(12-10-26)15-17-1-5-20(6-2-17)32(34)35/h1-8,13-14H,9-12,15-16H2
• InChIKey: NLOVCVBMWYOQES-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 66.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.38
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)-[5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?

The IUPAC name of (2,4-dichlorophenyl)-[5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone (CID 23855583) is (2,4-dichlorophenyl)-[5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone.

What is the SMILES notation for (2,4-dichlorophenyl)-[5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?

The canonical SMILES for (2,4-dichlorophenyl)-[5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone is O=C(c1ccc(Cl)cc1Cl)N1CC2(CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c2cc(F)ccc21.

What is the InChIKey of (2,4-dichlorophenyl)-[5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?

The InChIKey is NLOVCVBMWYOQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2FN3O3/c27-18-3-7-21(23(28)13-18)25(33)31-16-26(22-14-19(29)4-8-24(22)31)9-11-30(12-10-26)15-17-1-5-20(6-2-17)32(34)35/h1-8,13-14H,9-12,15-16H2.

What are the key properties of (2,4-dichlorophenyl)-[5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?

(2,4-dichlorophenyl)-[5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone has a molecular weight of 514.38 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-dichlorophenyl)-[5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone is sourced from PubChem (CID 23855583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).