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

C26H23Cl2FN4O3 — CID 23735545

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

N-(3,4-dichlorophenyl)-5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide (PubChem CID 23735545) has the molecular formula C26H23Cl2FN4O3 and a molecular weight of 529.40 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-dichlorophenyl)-5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide
• PubChem CID: 23735545
• Molecular Formula: C26H23Cl2FN4O3
• Molecular Weight: 529.40 g/mol
• Exact Mass: 528.11
• IUPAC Name: N-(3,4-dichlorophenyl)-5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide
• SMILES: O=C(Nc1ccc(Cl)c(Cl)c1)N1CC2(CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c2cc(F)ccc21
• InChI: InChI=1S/C26H23Cl2FN4O3/c27-22-7-4-19(14-23(22)28)30-25(34)32-16-26(21-13-18(29)3-8-24(21)32)9-11-31(12-10-26)15-17-1-5-20(6-2-17)33(35)36/h1-8,13-14H,9-12,15-16H2,(H,30,34)
• InChIKey: AMXIPZJJBKQVGO-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 78.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.40
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
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 N-(3,4-dichlorophenyl)-5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide?

The IUPAC name of N-(3,4-dichlorophenyl)-5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide (CID 23735545) is N-(3,4-dichlorophenyl)-5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide.

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

The canonical SMILES for N-(3,4-dichlorophenyl)-5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)N1CC2(CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c2cc(F)ccc21.

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

The InChIKey is AMXIPZJJBKQVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2FN4O3/c27-22-7-4-19(14-23(22)28)30-25(34)32-16-26(21-13-18(29)3-8-24(21)32)9-11-31(12-10-26)15-17-1-5-20(6-2-17)33(35)36/h1-8,13-14H,9-12,15-16H2,(H,30,34).

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

N-(3,4-dichlorophenyl)-5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide has a molecular weight of 529.40 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide is sourced from PubChem (CID 23735545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).