6-fluoro-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;1-[4-(1H-indol-3-yl)-2,2-dimethylpiperazin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-2-methylpiperazin-1-yl]ethanone

C₅₈H₇₃F₄N₁₃O₆S₂ — CID 157312238

About 6-fluoro-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;1-[4-(1H-indol-3-yl)-2,2-dimethylpiperazin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-2-methylpiperazin-1-yl]ethanone

6-fluoro-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;1-[4-(1H-indol-3-yl)-2,2-dimethylpiperazin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-2-methylpiperazin-1-yl]ethanone (PubChem CID 157312238) has the molecular formula C₅₈H₇₃F₄N₁₃O₆S₂ and a molecular weight of 1188.43 g/mol. Its IUPAC name is 6-fluoro-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;1-[4-(1H-indol-3-yl)-2,2-dimethylpiperazin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 6-fluoro-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;1-[4-(1H-indol-3-yl)-2,2-dimethylpiperazin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-2-methylpiperazin-1-yl]ethanone
• PubChem CID: 157312238
• Molecular Formula: C₅₈H₇₃F₄N₁₃O₆S₂
• Molecular Weight: 1188.43 g/mol
• Exact Mass: 1187.52
• IUPAC Name: 6-fluoro-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;1-[4-(1H-indol-3-yl)-2,2-dimethylpiperazin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-2-methylpiperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2c[nH]c3ccccc23)CC1(C)C.CC(=O)N1CCN(c2c[nH]c3ccccc23)CC1C.CN(C)S(=O)(=O)N1CCN(c2c[nH]c3ccccc23)CC1.O=S(=O)(N1CCN(c2c[nH]c3cc(F)ccc23)CC1)C(F)(F)F
• InChI: InChI=1S/C16H21N3O.C15H19N3O.C14H20N4O2S.C13H13F4N3O2S/c1-12(20)19-9-8-18(11-16(19,2)3)15-10-17-14-7-5-4-6-13(14)15;1-11-10-17(7-8-18(11)12(2)19)15-9-16-14-6-4-3-5-13(14)15;1-16(2)21(19,20)18-9-7-17(8-10-18)14-11-15-13-6-4-3-5-12(13)14;14-9-1-2-10-11(7-9)18-8-12(10)19-3-5-20(6-4-19)23(21,22)13(15,16)17/h4-7,10,17H,8-9,11H2,1-3H3;3-6,9,11,16H,7-8,10H2,1-2H3;3-6,11,15H,7-10H2,1-2H3;1-2,7-8,18H,3-6H2
• InChIKey: BDEBFGDFCSWXOP-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 194.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1188.43
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;1-[4-(1H-indol-3-yl)-2,2-dimethylpiperazin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-2-methylpiperazin-1-yl]ethanone?

The IUPAC name of 6-fluoro-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;1-[4-(1H-indol-3-yl)-2,2-dimethylpiperazin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-2-methylpiperazin-1-yl]ethanone (CID 157312238) is 6-fluoro-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;1-[4-(1H-indol-3-yl)-2,2-dimethylpiperazin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-2-methylpiperazin-1-yl]ethanone.

What is the SMILES notation for 6-fluoro-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;1-[4-(1H-indol-3-yl)-2,2-dimethylpiperazin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-2-methylpiperazin-1-yl]ethanone?

The canonical SMILES for 6-fluoro-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;1-[4-(1H-indol-3-yl)-2,2-dimethylpiperazin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-2-methylpiperazin-1-yl]ethanone is CC(=O)N1CCN(c2c[nH]c3ccccc23)CC1(C)C.CC(=O)N1CCN(c2c[nH]c3ccccc23)CC1C.CN(C)S(=O)(=O)N1CCN(c2c[nH]c3ccccc23)CC1.O=S(=O)(N1CCN(c2c[nH]c3cc(F)ccc23)CC1)C(F)(F)F.

What is the InChIKey of 6-fluoro-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;1-[4-(1H-indol-3-yl)-2,2-dimethylpiperazin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-2-methylpiperazin-1-yl]ethanone?

The InChIKey is BDEBFGDFCSWXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O.C15H19N3O.C14H20N4O2S.C13H13F4N3O2S/c1-12(20)19-9-8-18(11-16(19,2)3)15-10-17-14-7-5-4-6-13(14)15;1-11-10-17(7-8-18(11)12(2)19)15-9-16-14-6-4-3-5-13(14)15;1-16(2)21(19,20)18-9-7-17(8-10-18)14-11-15-13-6-4-3-5-12(13)14;14-9-1-2-10-11(7-9)18-8-12(10)19-3-5-20(6-4-19)23(21,22)13(15,16)17/h4-7,10,17H,8-9,11H2,1-3H3;3-6,9,11,16H,7-8,10H2,1-2H3;3-6,11,15H,7-10H2,1-2H3;1-2,7-8,18H,3-6H2.

What are the key properties of 6-fluoro-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;1-[4-(1H-indol-3-yl)-2,2-dimethylpiperazin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-2-methylpiperazin-1-yl]ethanone?

6-fluoro-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;1-[4-(1H-indol-3-yl)-2,2-dimethylpiperazin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-2-methylpiperazin-1-yl]ethanone has a molecular weight of 1188.43 g/mol, XLogP of 8.21, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-3-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-1H-indole;4-(1H-indol-3-yl)-N,N-dimethylpiperazine-1-sulfonamide;1-[4-(1H-indol-3-yl)-2,2-dimethylpiperazin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 157312238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157312238 — identifiers, structure, computed properties (public domain)

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