ethyl 3-[5-fluoro-1-[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C28H35F2N3O4S — CID 59613170

About ethyl 3-[5-fluoro-1-[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-[5-fluoro-1-[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 59613170) has the molecular formula C28H35F2N3O4S and a molecular weight of 547.67 g/mol. Its IUPAC name is ethyl 3-[5-fluoro-1-[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[5-fluoro-1-[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 59613170
• Molecular Formula: C28H35F2N3O4S
• Molecular Weight: 547.67 g/mol
• Exact Mass: 547.23
• IUPAC Name: ethyl 3-[5-fluoro-1-[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CCOC(=O)N1C2CCC1CC(N1CCC3(CC1)CN(S(O)(O)c1ccc(F)cc1)c1ccc(F)cc13)C2
• InChI: InChI=1S/C28H35F2N3O4S/c1-2-37-27(34)33-21-6-7-22(33)17-23(16-21)31-13-11-28(12-14-31)18-32(26-10-5-20(30)15-25(26)28)38(35,36)24-8-3-19(29)4-9-24/h3-5,8-10,15,21-23,35-36H,2,6-7,11-14,16-18H2,1H3
• InChIKey: BTQSUJDBSPVVNF-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 76.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.67
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-fluoro-1-[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of ethyl 3-[5-fluoro-1-[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 59613170) is ethyl 3-[5-fluoro-1-[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for ethyl 3-[5-fluoro-1-[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for ethyl 3-[5-fluoro-1-[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(N1CCC3(CC1)CN(S(O)(O)c1ccc(F)cc1)c1ccc(F)cc13)C2.

What is the InChIKey of ethyl 3-[5-fluoro-1-[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is BTQSUJDBSPVVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N3O4S/c1-2-37-27(34)33-21-6-7-22(33)17-23(16-21)31-13-11-28(12-14-31)18-32(26-10-5-20(30)15-25(26)28)38(35,36)24-8-3-19(29)4-9-24/h3-5,8-10,15,21-23,35-36H,2,6-7,11-14,16-18H2,1H3.

What are the key properties of ethyl 3-[5-fluoro-1-[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

ethyl 3-[5-fluoro-1-[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 547.67 g/mol, XLogP of 5.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[5-fluoro-1-[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 59613170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).