6-chloro-4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-1H-indole;1-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]-2-hydroxypropan-1-one;6-chloro-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)-2H-indazole;1-[2,2-dimethyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]piperidin-1-yl]ethanone

C61H76Cl3F3N12O7S2 — CID 159576939

About 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-1H-indole;1-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]-2-hydroxypropan-1-one;6-chloro-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)-2H-indazole;1-[2,2-dimethyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]piperidin-1-yl]ethanone

6-chloro-4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-1H-indole;1-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]-2-hydroxypropan-1-one;6-chloro-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)-2H-indazole;1-[2,2-dimethyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]piperidin-1-yl]ethanone (PubChem CID 159576939) has the molecular formula C61H76Cl3F3N12O7S2 and a molecular weight of 1316.84 g/mol. Its IUPAC name is 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-1H-indole;1-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]-2-hydroxypropan-1-one;6-chloro-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)-2H-indazole;1-[2,2-dimethyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-1H-indole;1-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]-2-hydroxypropan-1-one;6-chloro-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)-2H-indazole;1-[2,2-dimethyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]piperidin-1-yl]ethanone
• PubChem CID: 159576939
• Molecular Formula: C61H76Cl3F3N12O7S2
• Molecular Weight: 1316.84 g/mol
• Exact Mass: 1314.44
• IUPAC Name: 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-1H-indole;1-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]-2-hydroxypropan-1-one;6-chloro-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)-2H-indazole;1-[2,2-dimethyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(c2cc(C(F)(F)F)cc3[nH]ccc23)CC1(C)C.CC(O)C(=O)N1CCN(c2cc(Cl)cc3[nH]ccc23)CC1.C[C@@H]1CN(c2cc(Cl)cc3[nH]ccc23)C[C@H](C)N1S(C)(=O)=O.Cc1[nH]nc2cc(Cl)cc(N3CCN(S(C)(=O)=O)CC3)c12
• InChI: InChI=1S/C18H21F3N2O.C15H20ClN3O2S.C15H18ClN3O2.C13H17ClN4O2S/c1-11(24)23-7-5-12(10-17(23,2)3)15-8-13(18(19,20)21)9-16-14(15)4-6-22-16;1-10-8-18(9-11(2)19(10)22(3,20)21)15-7-12(16)6-14-13(15)4-5-17-14;1-10(20)15(21)19-6-4-18(5-7-19)14-9-11(16)8-13-12(14)2-3-17-13;1-9-13-11(16-15-9)7-10(14)8-12(13)17-3-5-18(6-4-17)21(2,19)20/h4,6,8-9,12,22H,5,7,10H2,1-3H3;4-7,10-11,17H,8-9H2,1-3H3;2-3,8-10,17,20H,4-7H2,1H3;7-8H,3-6H2,1-2H3,(H,15,16)/t;10-,11+
• InChIKey: MINJNRCENSIYAM-JIWFJBMRSA-N
• XLogP: 10.83
• TPSA: 221.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1316.84
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-1H-indole;1-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]-2-hydroxypropan-1-one;6-chloro-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)-2H-indazole;1-[2,2-dimethyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]piperidin-1-yl]ethanone?

The IUPAC name of 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-1H-indole;1-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]-2-hydroxypropan-1-one;6-chloro-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)-2H-indazole;1-[2,2-dimethyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]piperidin-1-yl]ethanone (CID 159576939) is 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-1H-indole;1-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]-2-hydroxypropan-1-one;6-chloro-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)-2H-indazole;1-[2,2-dimethyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-1H-indole;1-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]-2-hydroxypropan-1-one;6-chloro-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)-2H-indazole;1-[2,2-dimethyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-1H-indole;1-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]-2-hydroxypropan-1-one;6-chloro-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)-2H-indazole;1-[2,2-dimethyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cc(C(F)(F)F)cc3[nH]ccc23)CC1(C)C.CC(O)C(=O)N1CCN(c2cc(Cl)cc3[nH]ccc23)CC1.C[C@@H]1CN(c2cc(Cl)cc3[nH]ccc23)C[C@H](C)N1S(C)(=O)=O.Cc1[nH]nc2cc(Cl)cc(N3CCN(S(C)(=O)=O)CC3)c12.

What is the InChIKey of 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-1H-indole;1-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]-2-hydroxypropan-1-one;6-chloro-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)-2H-indazole;1-[2,2-dimethyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]piperidin-1-yl]ethanone?

The InChIKey is MINJNRCENSIYAM-JIWFJBMRSA-N. The full InChI is InChI=1S/C18H21F3N2O.C15H20ClN3O2S.C15H18ClN3O2.C13H17ClN4O2S/c1-11(24)23-7-5-12(10-17(23,2)3)15-8-13(18(19,20)21)9-16-14(15)4-6-22-16;1-10-8-18(9-11(2)19(10)22(3,20)21)15-7-12(16)6-14-13(15)4-5-17-14;1-10(20)15(21)19-6-4-18(5-7-19)14-9-11(16)8-13-12(14)2-3-17-13;1-9-13-11(16-15-9)7-10(14)8-12(13)17-3-5-18(6-4-17)21(2,19)20/h4,6,8-9,12,22H,5,7,10H2,1-3H3;4-7,10-11,17H,8-9H2,1-3H3;2-3,8-10,17,20H,4-7H2,1H3;7-8H,3-6H2,1-2H3,(H,15,16)/t;10-,11+;;.

What are the key properties of 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-1H-indole;1-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]-2-hydroxypropan-1-one;6-chloro-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)-2H-indazole;1-[2,2-dimethyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]piperidin-1-yl]ethanone?

6-chloro-4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-1H-indole;1-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]-2-hydroxypropan-1-one;6-chloro-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)-2H-indazole;1-[2,2-dimethyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]piperidin-1-yl]ethanone has a molecular weight of 1316.84 g/mol, XLogP of 10.83, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-1H-indole;1-[4-(6-chloro-1H-indol-4-yl)piperazin-1-yl]-2-hydroxypropan-1-one;6-chloro-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)-2H-indazole;1-[2,2-dimethyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 159576939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).