2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-1-[3-(1H-indol-3-yl)pyrrolidin-1-yl]ethanone

C32H28F7N3O4S — CID 122660497

About 2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-1-[3-(1H-indol-3-yl)pyrrolidin-1-yl]ethanone

2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-1-[3-(1H-indol-3-yl)pyrrolidin-1-yl]ethanone (PubChem CID 122660497) has the molecular formula C32H28F7N3O4S and a molecular weight of 683.65 g/mol. Its IUPAC name is 2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-1-[3-(1H-indol-3-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-1-[3-(1H-indol-3-yl)pyrrolidin-1-yl]ethanone
• PubChem CID: 122660497
• Molecular Formula: C32H28F7N3O4S
• Molecular Weight: 683.65 g/mol
• Exact Mass: 683.17
• IUPAC Name: 2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-1-[3-(1H-indol-3-yl)pyrrolidin-1-yl]ethanone
• SMILES: O=C(C[C@@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1)N1CCC(c2c[nH]c3ccccc23)C1
• InChI: InChI=1S/C32H28F7N3O4S/c33-22-7-10-24(11-8-22)47(45,46)42-23(9-5-19-15-21(6-12-28(19)42)30(44,31(34,35)36)32(37,38)39)16-29(43)41-14-13-20(18-41)26-17-40-27-4-2-1-3-25(26)27/h1-4,6-8,10-12,15,17,20,23,40,44H,5,9,13-14,16,18H2/t20?,23-/m0/s1
• InChIKey: JVKGRGWTUVKJCU-AKRCKQFNSA-N
• XLogP: 6.54
• TPSA: 93.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.65
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-1-[3-(1H-indol-3-yl)pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-1-[3-(1H-indol-3-yl)pyrrolidin-1-yl]ethanone (CID 122660497) is 2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-1-[3-(1H-indol-3-yl)pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-1-[3-(1H-indol-3-yl)pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-1-[3-(1H-indol-3-yl)pyrrolidin-1-yl]ethanone is O=C(C[C@@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1)N1CCC(c2c[nH]c3ccccc23)C1.

What is the InChIKey of 2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-1-[3-(1H-indol-3-yl)pyrrolidin-1-yl]ethanone?

The InChIKey is JVKGRGWTUVKJCU-AKRCKQFNSA-N. The full InChI is InChI=1S/C32H28F7N3O4S/c33-22-7-10-24(11-8-22)47(45,46)42-23(9-5-19-15-21(6-12-28(19)42)30(44,31(34,35)36)32(37,38)39)16-29(43)41-14-13-20(18-41)26-17-40-27-4-2-1-3-25(26)27/h1-4,6-8,10-12,15,17,20,23,40,44H,5,9,13-14,16,18H2/t20?,23-/m0/s1.

What are the key properties of 2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-1-[3-(1H-indol-3-yl)pyrrolidin-1-yl]ethanone?

2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-1-[3-(1H-indol-3-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 683.65 g/mol, XLogP of 6.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-1-[3-(1H-indol-3-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 122660497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).