ethyl 2-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-oxoacetate

C33H33ClFN3O6S — CID 118179223

About ethyl 2-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-oxoacetate

ethyl 2-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-oxoacetate (PubChem CID 118179223) has the molecular formula C33H33ClFN3O6S and a molecular weight of 654.16 g/mol. Its IUPAC name is ethyl 2-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-oxoacetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-oxoacetate
• PubChem CID: 118179223
• Molecular Formula: C33H33ClFN3O6S
• Molecular Weight: 654.16 g/mol
• Exact Mass: 653.18
• IUPAC Name: ethyl 2-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-oxoacetate
• SMILES: CCOC(=O)C(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ccccc3Cl)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1
• InChI: InChI=1S/C33H33ClFN3O6S/c1-2-44-32(41)31(40)37-17-15-33(16-18-37)26-19-22(30(39)36-20-23-5-3-4-6-27(23)34)9-14-28(26)38(29(33)21-7-8-21)45(42,43)25-12-10-24(35)11-13-25/h3-6,9-14,19,21,29H,2,7-8,15-18,20H2,1H3,(H,36,39)
• InChIKey: JPVGFNRCLJWYJD-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.16
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-oxoacetate?

The IUPAC name of ethyl 2-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-oxoacetate (CID 118179223) is ethyl 2-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-oxoacetate.

What is the SMILES notation for ethyl 2-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-oxoacetate?

The canonical SMILES for ethyl 2-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-oxoacetate is CCOC(=O)C(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ccccc3Cl)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1.

What is the InChIKey of ethyl 2-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-oxoacetate?

The InChIKey is JPVGFNRCLJWYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClFN3O6S/c1-2-44-32(41)31(40)37-17-15-33(16-18-37)26-19-22(30(39)36-20-23-5-3-4-6-27(23)34)9-14-28(26)38(29(33)21-7-8-21)45(42,43)25-12-10-24(35)11-13-25/h3-6,9-14,19,21,29H,2,7-8,15-18,20H2,1H3,(H,36,39).

What are the key properties of ethyl 2-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-oxoacetate?

ethyl 2-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-oxoacetate has a molecular weight of 654.16 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-oxoacetate is sourced from PubChem (CID 118179223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).