6-chloro-4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;1-[4-(6-chloro-1H-indol-4-yl)-2,2-dimethylpiperazin-1-yl]ethanone;6-fluoro-4-(4-methylsulfonylpiperazin-1-yl)-1H-indole

C44H56Cl2FN9O5S2 — CID 158676513

About 6-chloro-4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;1-[4-(6-chloro-1H-indol-4-yl)-2,2-dimethylpiperazin-1-yl]ethanone;6-fluoro-4-(4-methylsulfonylpiperazin-1-yl)-1H-indole

6-chloro-4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;1-[4-(6-chloro-1H-indol-4-yl)-2,2-dimethylpiperazin-1-yl]ethanone;6-fluoro-4-(4-methylsulfonylpiperazin-1-yl)-1H-indole (PubChem CID 158676513) has the molecular formula C44H56Cl2FN9O5S2 and a molecular weight of 945.03 g/mol. Its IUPAC name is 6-chloro-4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;1-[4-(6-chloro-1H-indol-4-yl)-2,2-dimethylpiperazin-1-yl]ethanone;6-fluoro-4-(4-methylsulfonylpiperazin-1-yl)-1H-indole.

Molecular Properties

• Compound Name: 6-chloro-4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;1-[4-(6-chloro-1H-indol-4-yl)-2,2-dimethylpiperazin-1-yl]ethanone;6-fluoro-4-(4-methylsulfonylpiperazin-1-yl)-1H-indole
• PubChem CID: 158676513
• Molecular Formula: C44H56Cl2FN9O5S2
• Molecular Weight: 945.03 g/mol
• Exact Mass: 943.32
• IUPAC Name: 6-chloro-4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;1-[4-(6-chloro-1H-indol-4-yl)-2,2-dimethylpiperazin-1-yl]ethanone;6-fluoro-4-(4-methylsulfonylpiperazin-1-yl)-1H-indole
• SMILES: CC(=O)N1CCN(c2cc(Cl)cc3[nH]ccc23)CC1(C)C.CC1(C)CN(c2cc(Cl)cc3[nH]ccc23)CCN1S(C)(=O)=O.CS(=O)(=O)N1CCN(c2cc(F)cc3[nH]ccc23)CC1
• InChI: InChI=1S/C16H20ClN3O.C15H20ClN3O2S.C13H16FN3O2S/c1-11(21)20-7-6-19(10-16(20,2)3)15-9-12(17)8-14-13(15)4-5-18-14;1-15(2)10-18(6-7-19(15)22(3,20)21)14-9-11(16)8-13-12(14)4-5-17-13;1-20(18,19)17-6-4-16(5-7-17)13-9-10(14)8-12-11(13)2-3-15-12/h4-5,8-9,18H,6-7,10H2,1-3H3;4-5,8-9,17H,6-7,10H2,1-3H3;2-3,8-9,15H,4-7H2,1H3
• InChIKey: IEOYHXZKQWFUEI-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 152.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.03
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;1-[4-(6-chloro-1H-indol-4-yl)-2,2-dimethylpiperazin-1-yl]ethanone;6-fluoro-4-(4-methylsulfonylpiperazin-1-yl)-1H-indole?

The IUPAC name of 6-chloro-4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;1-[4-(6-chloro-1H-indol-4-yl)-2,2-dimethylpiperazin-1-yl]ethanone;6-fluoro-4-(4-methylsulfonylpiperazin-1-yl)-1H-indole (CID 158676513) is 6-chloro-4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;1-[4-(6-chloro-1H-indol-4-yl)-2,2-dimethylpiperazin-1-yl]ethanone;6-fluoro-4-(4-methylsulfonylpiperazin-1-yl)-1H-indole.

What is the SMILES notation for 6-chloro-4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;1-[4-(6-chloro-1H-indol-4-yl)-2,2-dimethylpiperazin-1-yl]ethanone;6-fluoro-4-(4-methylsulfonylpiperazin-1-yl)-1H-indole?

The canonical SMILES for 6-chloro-4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;1-[4-(6-chloro-1H-indol-4-yl)-2,2-dimethylpiperazin-1-yl]ethanone;6-fluoro-4-(4-methylsulfonylpiperazin-1-yl)-1H-indole is CC(=O)N1CCN(c2cc(Cl)cc3[nH]ccc23)CC1(C)C.CC1(C)CN(c2cc(Cl)cc3[nH]ccc23)CCN1S(C)(=O)=O.CS(=O)(=O)N1CCN(c2cc(F)cc3[nH]ccc23)CC1.

What is the InChIKey of 6-chloro-4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;1-[4-(6-chloro-1H-indol-4-yl)-2,2-dimethylpiperazin-1-yl]ethanone;6-fluoro-4-(4-methylsulfonylpiperazin-1-yl)-1H-indole?

The InChIKey is IEOYHXZKQWFUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O.C15H20ClN3O2S.C13H16FN3O2S/c1-11(21)20-7-6-19(10-16(20,2)3)15-9-12(17)8-14-13(15)4-5-18-14;1-15(2)10-18(6-7-19(15)22(3,20)21)14-9-11(16)8-13-12(14)4-5-17-13;1-20(18,19)17-6-4-16(5-7-17)13-9-10(14)8-12-11(13)2-3-15-12/h4-5,8-9,18H,6-7,10H2,1-3H3;4-5,8-9,17H,6-7,10H2,1-3H3;2-3,8-9,15H,4-7H2,1H3.

What are the key properties of 6-chloro-4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;1-[4-(6-chloro-1H-indol-4-yl)-2,2-dimethylpiperazin-1-yl]ethanone;6-fluoro-4-(4-methylsulfonylpiperazin-1-yl)-1H-indole?

6-chloro-4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;1-[4-(6-chloro-1H-indol-4-yl)-2,2-dimethylpiperazin-1-yl]ethanone;6-fluoro-4-(4-methylsulfonylpiperazin-1-yl)-1H-indole has a molecular weight of 945.03 g/mol, XLogP of 7.34, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-1H-indole;1-[4-(6-chloro-1H-indol-4-yl)-2,2-dimethylpiperazin-1-yl]ethanone;6-fluoro-4-(4-methylsulfonylpiperazin-1-yl)-1H-indole is sourced from PubChem (CID 158676513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).