1'-acetyl-2-cyclopropyl-N-(2,5-dichloro-3-pyridinyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide

C29H27Cl2FN4O4S — CID 118179114

About 1'-acetyl-2-cyclopropyl-N-(2,5-dichloro-3-pyridinyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide

1'-acetyl-2-cyclopropyl-N-(2,5-dichloro-3-pyridinyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide (PubChem CID 118179114) has the molecular formula C29H27Cl2FN4O4S and a molecular weight of 617.53 g/mol. Its IUPAC name is 1'-acetyl-2-cyclopropyl-N-(2,5-dichloro-3-pyridinyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide.

Molecular Properties

• Compound Name: 1'-acetyl-2-cyclopropyl-N-(2,5-dichloro-3-pyridinyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
• PubChem CID: 118179114
• Molecular Formula: C29H27Cl2FN4O4S
• Molecular Weight: 617.53 g/mol
• Exact Mass: 616.11
• IUPAC Name: 1'-acetyl-2-cyclopropyl-N-(2,5-dichloro-3-pyridinyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
• SMILES: CC(=O)N1CCC2(CC1)c1cc(C(=O)Nc3cc(Cl)cnc3Cl)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1
• InChI: InChI=1S/C29H27Cl2FN4O4S/c1-17(37)35-12-10-29(11-13-35)23-14-19(28(38)34-24-15-20(30)16-33-27(24)31)4-9-25(23)36(26(29)18-2-3-18)41(39,40)22-7-5-21(32)6-8-22/h4-9,14-16,18,26H,2-3,10-13H2,1H3,(H,34,38)
• InChIKey: CIHPBCCEKSTOPW-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.53
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1'-acetyl-2-cyclopropyl-N-(2,5-dichloro-3-pyridinyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?

The IUPAC name of 1'-acetyl-2-cyclopropyl-N-(2,5-dichloro-3-pyridinyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide (CID 118179114) is 1'-acetyl-2-cyclopropyl-N-(2,5-dichloro-3-pyridinyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide.

What is the SMILES notation for 1'-acetyl-2-cyclopropyl-N-(2,5-dichloro-3-pyridinyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?

The canonical SMILES for 1'-acetyl-2-cyclopropyl-N-(2,5-dichloro-3-pyridinyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide is CC(=O)N1CCC2(CC1)c1cc(C(=O)Nc3cc(Cl)cnc3Cl)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1.

What is the InChIKey of 1'-acetyl-2-cyclopropyl-N-(2,5-dichloro-3-pyridinyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?

The InChIKey is CIHPBCCEKSTOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2FN4O4S/c1-17(37)35-12-10-29(11-13-35)23-14-19(28(38)34-24-15-20(30)16-33-27(24)31)4-9-25(23)36(26(29)18-2-3-18)41(39,40)22-7-5-21(32)6-8-22/h4-9,14-16,18,26H,2-3,10-13H2,1H3,(H,34,38).

What are the key properties of 1'-acetyl-2-cyclopropyl-N-(2,5-dichloro-3-pyridinyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?

1'-acetyl-2-cyclopropyl-N-(2,5-dichloro-3-pyridinyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide has a molecular weight of 617.53 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-acetyl-2-cyclopropyl-N-(2,5-dichloro-3-pyridinyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide is sourced from PubChem (CID 118179114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).