3-[4-(amino-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-1H-indole;3-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;3-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-6-fluoro-1H-indole;3-(3-ethynyl-4-methylsulfonylpiperazin-1-yl)-1H-indole

C63H75F2N11O7S4 — CID 159147857

About 3-[4-(amino-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-1H-indole;3-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;3-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-6-fluoro-1H-indole;3-(3-ethynyl-4-methylsulfonylpiperazin-1-yl)-1H-indole

3-[4-(amino-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-1H-indole;3-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;3-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-6-fluoro-1H-indole;3-(3-ethynyl-4-methylsulfonylpiperazin-1-yl)-1H-indole (PubChem CID 159147857) has the molecular formula C63H75F2N11O7S4 and a molecular weight of 1264.63 g/mol. Its IUPAC name is 3-[4-(amino-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-1H-indole;3-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;3-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-6-fluoro-1H-indole;3-(3-ethynyl-4-methylsulfonylpiperazin-1-yl)-1H-indole.

Molecular Properties

• Compound Name: 3-[4-(amino-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-1H-indole;3-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;3-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-6-fluoro-1H-indole;3-(3-ethynyl-4-methylsulfonylpiperazin-1-yl)-1H-indole
• PubChem CID: 159147857
• Molecular Formula: C63H75F2N11O7S4
• Molecular Weight: 1264.63 g/mol
• Exact Mass: 1263.47
• IUPAC Name: 3-[4-(amino-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-1H-indole;3-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;3-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-6-fluoro-1H-indole;3-(3-ethynyl-4-methylsulfonylpiperazin-1-yl)-1H-indole
• SMILES: C#CC1CN(c2c[nH]c3ccccc23)CCN1S(C)(=O)=O.C=S(N)(=O)N1CCN(c2c[nH]c3ccccc23)CC1.CC1(C)CC(c2c[nH]c3cc(F)ccc23)CCN1S(C)(=O)=O.O=S(=O)(c1ccccc1)N1CCC(c2c[nH]c3cc(F)ccc23)CC1
• InChI: InChI=1S/C19H19FN2O2S.C16H21FN2O2S.C15H17N3O2S.C13H18N4OS/c20-15-6-7-17-18(13-21-19(17)12-15)14-8-10-22(11-9-14)25(23,24)16-4-2-1-3-5-16;1-16(2)9-11(6-7-19(16)22(3,20)21)14-10-18-15-8-12(17)4-5-13(14)15;1-3-12-11-17(8-9-18(12)21(2,19)20)15-10-16-14-7-5-4-6-13(14)15;1-19(14,18)17-8-6-16(7-9-17)13-10-15-12-5-3-2-4-11(12)13/h1-7,12-14,21H,8-11H2;4-5,8,10-11,18H,6-7,9H2,1-3H3;1,4-7,10,12,16H,8-9,11H2,2H3;2-5,10,15H,1,6-9H2,(H2,14,18)
• InChIKey: KIXJOGCWYDVEFN-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 228.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1264.63
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(amino-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-1H-indole;3-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;3-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-6-fluoro-1H-indole;3-(3-ethynyl-4-methylsulfonylpiperazin-1-yl)-1H-indole?

The IUPAC name of 3-[4-(amino-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-1H-indole;3-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;3-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-6-fluoro-1H-indole;3-(3-ethynyl-4-methylsulfonylpiperazin-1-yl)-1H-indole (CID 159147857) is 3-[4-(amino-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-1H-indole;3-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;3-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-6-fluoro-1H-indole;3-(3-ethynyl-4-methylsulfonylpiperazin-1-yl)-1H-indole.

What is the SMILES notation for 3-[4-(amino-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-1H-indole;3-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;3-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-6-fluoro-1H-indole;3-(3-ethynyl-4-methylsulfonylpiperazin-1-yl)-1H-indole?

The canonical SMILES for 3-[4-(amino-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-1H-indole;3-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;3-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-6-fluoro-1H-indole;3-(3-ethynyl-4-methylsulfonylpiperazin-1-yl)-1H-indole is C#CC1CN(c2c[nH]c3ccccc23)CCN1S(C)(=O)=O.C=S(N)(=O)N1CCN(c2c[nH]c3ccccc23)CC1.CC1(C)CC(c2c[nH]c3cc(F)ccc23)CCN1S(C)(=O)=O.O=S(=O)(c1ccccc1)N1CCC(c2c[nH]c3cc(F)ccc23)CC1.

What is the InChIKey of 3-[4-(amino-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-1H-indole;3-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;3-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-6-fluoro-1H-indole;3-(3-ethynyl-4-methylsulfonylpiperazin-1-yl)-1H-indole?

The InChIKey is KIXJOGCWYDVEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2S.C16H21FN2O2S.C15H17N3O2S.C13H18N4OS/c20-15-6-7-17-18(13-21-19(17)12-15)14-8-10-22(11-9-14)25(23,24)16-4-2-1-3-5-16;1-16(2)9-11(6-7-19(16)22(3,20)21)14-10-18-15-8-12(17)4-5-13(14)15;1-3-12-11-17(8-9-18(12)21(2,19)20)15-10-16-14-7-5-4-6-13(14)15;1-19(14,18)17-8-6-16(7-9-17)13-10-15-12-5-3-2-4-11(12)13/h1-7,12-14,21H,8-11H2;4-5,8,10-11,18H,6-7,9H2,1-3H3;1,4-7,10,12,16H,8-9,11H2,2H3;2-5,10,15H,1,6-9H2,(H2,14,18).

What are the key properties of 3-[4-(amino-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-1H-indole;3-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;3-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-6-fluoro-1H-indole;3-(3-ethynyl-4-methylsulfonylpiperazin-1-yl)-1H-indole?

3-[4-(amino-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-1H-indole;3-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;3-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-6-fluoro-1H-indole;3-(3-ethynyl-4-methylsulfonylpiperazin-1-yl)-1H-indole has a molecular weight of 1264.63 g/mol, XLogP of 9.15, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(amino-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]-1H-indole;3-[1-(benzenesulfonyl)piperidin-4-yl]-6-fluoro-1H-indole;3-(2,2-dimethyl-1-methylsulfonylpiperidin-4-yl)-6-fluoro-1H-indole;3-(3-ethynyl-4-methylsulfonylpiperazin-1-yl)-1H-indole is sourced from PubChem (CID 159147857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).