bis(3-(2-ethyl-1-methylsulfonylpiperidin-4-yl)-1H-indole);bis(3-(4-ethyl-1-methylsulfonylpiperidin-4-yl)-1H-indole);[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane

C79H107FN10O9S5 — CID 159065979

About bis(3-(2-ethyl-1-methylsulfonylpiperidin-4-yl)-1H-indole);bis(3-(4-ethyl-1-methylsulfonylpiperidin-4-yl)-1H-indole);[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane

bis(3-(2-ethyl-1-methylsulfonylpiperidin-4-yl)-1H-indole);bis(3-(4-ethyl-1-methylsulfonylpiperidin-4-yl)-1H-indole);[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane (PubChem CID 159065979) has the molecular formula C79H107FN10O9S5 and a molecular weight of 1520.12 g/mol. Its IUPAC name is bis(3-(2-ethyl-1-methylsulfonylpiperidin-4-yl)-1H-indole);bis(3-(4-ethyl-1-methylsulfonylpiperidin-4-yl)-1H-indole);[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: bis(3-(2-ethyl-1-methylsulfonylpiperidin-4-yl)-1H-indole);bis(3-(4-ethyl-1-methylsulfonylpiperidin-4-yl)-1H-indole);[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane
• PubChem CID: 159065979
• Molecular Formula: C79H107FN10O9S5
• Molecular Weight: 1520.12 g/mol
• Exact Mass: 1518.68
• IUPAC Name: bis(3-(2-ethyl-1-methylsulfonylpiperidin-4-yl)-1H-indole);bis(3-(4-ethyl-1-methylsulfonylpiperidin-4-yl)-1H-indole);[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane
• SMILES: C=S(C)(=O)N1CCC(c2c[nH]c3ccc(F)cc23)CC1.CCC1(c2c[nH]c3ccccc23)CCN(S(C)(=O)=O)CC1.CCC1(c2c[nH]c3ccccc23)CCN(S(C)(=O)=O)CC1.CCC1CC(c2c[nH]c3ccccc23)CCN1S(C)(=O)=O.CCC1CC(c2c[nH]c3ccccc23)CCN1S(C)(=O)=O
• InChI: InChI=1S/4C16H22N2O2S.C15H19FN2OS/c2*1-3-16(8-10-18(11-9-16)21(2,19)20)14-12-17-15-7-5-4-6-13(14)15;2*1-3-13-10-12(8-9-18(13)21(2,19)20)15-11-17-16-7-5-4-6-14(15)16;1-20(2,19)18-7-5-11(6-8-18)14-10-17-15-4-3-12(16)9-13(14)15/h2*4-7,12,17H,3,8-11H2,1-2H3;2*4-7,11-13,17H,3,8-10H2,1-2H3;3-4,9-11,17H,1,5-8H2,2H3
• InChIKey: JZBCVNKLMPEWRL-UHFFFAOYSA-N
• XLogP: 14.66
• TPSA: 248.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1520.12
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(3-(2-ethyl-1-methylsulfonylpiperidin-4-yl)-1H-indole);bis(3-(4-ethyl-1-methylsulfonylpiperidin-4-yl)-1H-indole);[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane?

The IUPAC name of bis(3-(2-ethyl-1-methylsulfonylpiperidin-4-yl)-1H-indole);bis(3-(4-ethyl-1-methylsulfonylpiperidin-4-yl)-1H-indole);[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane (CID 159065979) is bis(3-(2-ethyl-1-methylsulfonylpiperidin-4-yl)-1H-indole);bis(3-(4-ethyl-1-methylsulfonylpiperidin-4-yl)-1H-indole);[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane.

What is the SMILES notation for bis(3-(2-ethyl-1-methylsulfonylpiperidin-4-yl)-1H-indole);bis(3-(4-ethyl-1-methylsulfonylpiperidin-4-yl)-1H-indole);[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane?

The canonical SMILES for bis(3-(2-ethyl-1-methylsulfonylpiperidin-4-yl)-1H-indole);bis(3-(4-ethyl-1-methylsulfonylpiperidin-4-yl)-1H-indole);[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane is C=S(C)(=O)N1CCC(c2c[nH]c3ccc(F)cc23)CC1.CCC1(c2c[nH]c3ccccc23)CCN(S(C)(=O)=O)CC1.CCC1(c2c[nH]c3ccccc23)CCN(S(C)(=O)=O)CC1.CCC1CC(c2c[nH]c3ccccc23)CCN1S(C)(=O)=O.CCC1CC(c2c[nH]c3ccccc23)CCN1S(C)(=O)=O.

What is the InChIKey of bis(3-(2-ethyl-1-methylsulfonylpiperidin-4-yl)-1H-indole);bis(3-(4-ethyl-1-methylsulfonylpiperidin-4-yl)-1H-indole);[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane?

The InChIKey is JZBCVNKLMPEWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/4C16H22N2O2S.C15H19FN2OS/c2*1-3-16(8-10-18(11-9-16)21(2,19)20)14-12-17-15-7-5-4-6-13(14)15;2*1-3-13-10-12(8-9-18(13)21(2,19)20)15-11-17-16-7-5-4-6-14(15)16;1-20(2,19)18-7-5-11(6-8-18)14-10-17-15-4-3-12(16)9-13(14)15/h2*4-7,12,17H,3,8-11H2,1-2H3;2*4-7,11-13,17H,3,8-10H2,1-2H3;3-4,9-11,17H,1,5-8H2,2H3.

What are the key properties of bis(3-(2-ethyl-1-methylsulfonylpiperidin-4-yl)-1H-indole);bis(3-(4-ethyl-1-methylsulfonylpiperidin-4-yl)-1H-indole);[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane?

bis(3-(2-ethyl-1-methylsulfonylpiperidin-4-yl)-1H-indole);bis(3-(4-ethyl-1-methylsulfonylpiperidin-4-yl)-1H-indole);[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane has a molecular weight of 1520.12 g/mol, XLogP of 14.66, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-(2-ethyl-1-methylsulfonylpiperidin-4-yl)-1H-indole);bis(3-(4-ethyl-1-methylsulfonylpiperidin-4-yl)-1H-indole);[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-methyl-methylidene-oxo-λ6-sulfane is sourced from PubChem (CID 159065979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).