(1'-butyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-(4-nitrophenyl)methanone;ethane

C25H32FN3O3 — CID 143399570

About (1'-butyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-(4-nitrophenyl)methanone;ethane

(1'-butyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-(4-nitrophenyl)methanone;ethane (PubChem CID 143399570) has the molecular formula C25H32FN3O3 and a molecular weight of 441.55 g/mol. Its IUPAC name is (1'-butyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-(4-nitrophenyl)methanone;ethane.

Molecular Properties

• Compound Name: (1'-butyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-(4-nitrophenyl)methanone;ethane
• PubChem CID: 143399570
• Molecular Formula: C25H32FN3O3
• Molecular Weight: 441.55 g/mol
• Exact Mass: 441.24
• IUPAC Name: (1'-butyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-(4-nitrophenyl)methanone;ethane
• SMILES: CC.CCCCN1CCC2(CC1)CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc12
• InChI: InChI=1S/C23H26FN3O3.C2H6/c1-2-3-12-25-13-10-23(11-14-25)16-26(21-9-6-18(24)15-20(21)23)22(28)17-4-7-19(8-5-17)27(29)30;1-2/h4-9,15H,2-3,10-14,16H2,1H3;1-2H3
• InChIKey: DNMSLMYYZKRFEY-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 66.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.55
LogP ≤ 5	5.55
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 (1'-butyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-(4-nitrophenyl)methanone;ethane?

The IUPAC name of (1'-butyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-(4-nitrophenyl)methanone;ethane (CID 143399570) is (1'-butyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-(4-nitrophenyl)methanone;ethane.

What is the SMILES notation for (1'-butyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-(4-nitrophenyl)methanone;ethane?

The canonical SMILES for (1'-butyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-(4-nitrophenyl)methanone;ethane is CC.CCCCN1CCC2(CC1)CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc12.

What is the InChIKey of (1'-butyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-(4-nitrophenyl)methanone;ethane?

The InChIKey is DNMSLMYYZKRFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3.C2H6/c1-2-3-12-25-13-10-23(11-14-25)16-26(21-9-6-18(24)15-20(21)23)22(28)17-4-7-19(8-5-17)27(29)30;1-2/h4-9,15H,2-3,10-14,16H2,1H3;1-2H3.

What are the key properties of (1'-butyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-(4-nitrophenyl)methanone;ethane?

(1'-butyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-(4-nitrophenyl)methanone;ethane has a molecular weight of 441.55 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1'-butyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-(4-nitrophenyl)methanone;ethane is sourced from PubChem (CID 143399570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).