1-[4-[(6-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]ethanone;1-[4-[(6-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethanone;(6-fluoro-1H-indol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone;6-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-indole;6-fluoro-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-indole;1-[4-(4,5,6,7-tetrahydro-1H-indol-3-yl)piperidin-1-yl]ethanone
C89H112F5N15O10S3 — CID 159436794
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[4-[(6-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]ethanone;1-[4-[(6-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethanone;(6-fluoro-1H-indol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone;6-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-indole;6-fluoro-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-indole;1-[4-(4,5,6,7-tetrahydro-1H-indol-3-yl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cc2c[nH]c3cc(F)ccc23)CC1.CC(=O)N1CCC(c2c[nH]c3c2CCCC3)CC1.CC(=O)N1CCN(Cc2c[nH]c3cc(F)ccc23)CC1.CS(=O)(=O)N1CCC(Cc2c[nH]c3cc(F)ccc23)CC1.CS(=O)(=O)N1CCN(C(=O)c2c[nH]c3cc(F)ccc23)CC1.CS(=O)(=O)N1CCN(Cc2c[nH]c3cc(F)ccc23)CC1
InChIInChI=1S/C16H19FN2O.C15H18FN3O.C15H19FN2O2S.C15H22N2O.C14H16FN3O3S.C14H18FN3O2S/c1-11(20)19-6-4-12(5-7-19)8-13-10-18-16-9-14(17)2-3-15(13)16;1-11(20)19-6-4-18(5-7-19)10-12-9-17-15-8-13(16)2-3-14(12)15;1-21(19,20)18-6-4-11(5-7-18)8-12-10-17-15-9-13(16)2-3-14(12)15;1-11(18)17-8-6-12(7-9-17)14-10-16-15-5-3-2-4-13(14)15;1-22(20,21)18-6-4-17(5-7-18)14(19)12-9-16-13-8-10(15)2-3-11(12)13;1-21(19,20)18-6-4-17(5-7-18)10-11-9-16-14-8-12(15)2-3-13(11)14/h2-3,9-10,12,18H,4-8H2,1H3;2-3,8-9,17H,4-7,10H2,1H3;2-3,9-11,17H,4-8H2,1H3;10,12,16H,2-9H2,1H3;2-3,8-9,16H,4-7H2,1H3;2-3,8-9,16H,4-7,10H2,1H3
InChIKeyLRRGRVBTEHIUDY-UHFFFAOYSA-N
MW1743.16 g/mol
LogP12.63
Rot. Bonds13
About 1-[4-[(6-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]ethanone;1-[4-[(6-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethanone;(6-fluoro-1H-indol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone;6-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-indole;6-fluoro-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-indole;1-[4-(4,5,6,7-tetrahydro-1H-indol-3-yl)piperidin-1-yl]ethanone
1-[4-[(6-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]ethanone;1-[4-[(6-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethanone;(6-fluoro-1H-indol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone;6-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-indole;6-fluoro-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-indole;1-[4-(4,5,6,7-tetrahydro-1H-indol-3-yl)piperidin-1-yl]ethanone (PubChem CID 159436794) has the molecular formula C89H112F5N15O10S3 and a molecular weight of 1743.16 g/mol. Its IUPAC name is 1-[4-[(6-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]ethanone;1-[4-[(6-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethanone;(6-fluoro-1H-indol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone;6-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-indole;6-fluoro-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-indole;1-[4-(4,5,6,7-tetrahydro-1H-indol-3-yl)piperidin-1-yl]ethanone.
Molecular Properties
| Compound Name | 1-[4-[(6-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]ethanone;1-[4-[(6-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethanone;(6-fluoro-1H-indol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone;6-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-indole;6-fluoro-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-indole;1-[4-(4,5,6,7-tetrahydro-1H-indol-3-yl)piperidin-1-yl]ethanone |
|---|---|
| PubChem CID | 159436794 |
| Molecular Formula | C89H112F5N15O10S3 |
| Molecular Weight | 1743.16 g/mol |
| Exact Mass | 1741.78 |
| IUPAC Name | 1-[4-[(6-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]ethanone;1-[4-[(6-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethanone;(6-fluoro-1H-indol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone;6-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-indole;6-fluoro-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-indole;1-[4-(4,5,6,7-tetrahydro-1H-indol-3-yl)piperidin-1-yl]ethanone |
| SMILES | CC(=O)N1CCC(Cc2c[nH]c3cc(F)ccc23)CC1.CC(=O)N1CCC(c2c[nH]c3c2CCCC3)CC1.CC(=O)N1CCN(Cc2c[nH]c3cc(F)ccc23)CC1.CS(=O)(=O)N1CCC(Cc2c[nH]c3cc(F)ccc23)CC1.CS(=O)(=O)N1CCN(C(=O)c2c[nH]c3cc(F)ccc23)CC1.CS(=O)(=O)N1CCN(Cc2c[nH]c3cc(F)ccc23)CC1 |
| InChI | InChI=1S/C16H19FN2O.C15H18FN3O.C15H19FN2O2S.C15H22N2O.C14H16FN3O3S.C14H18FN3O2S/c1-11(20)19-6-4-12(5-7-19)8-13-10-18-16-9-14(17)2-3-15(13)16;1-11(20)19-6-4-18(5-7-19)10-12-9-17-15-8-13(16)2-3-14(12)15;1-21(19,20)18-6-4-11(5-7-18)8-12-10-17-15-9-13(16)2-3-14(12)15;1-11(18)17-8-6-12(7-9-17)14-10-16-15-5-3-2-4-13(14)15;1-22(20,21)18-6-4-17(5-7-18)14(19)12-9-16-13-8-10(15)2-3-11(12)13;1-21(19,20)18-6-4-17(5-7-18)10-11-9-16-14-8-12(15)2-3-13(11)14/h2-3,9-10,12,18H,4-8H2,1H3;2-3,8-9,17H,4-7,10H2,1H3;2-3,9-11,17H,4-8H2,1H3;10,12,16H,2-9H2,1H3;2-3,8-9,16H,4-7H2,1H3;2-3,8-9,16H,4-7,10H2,1H3 |
| InChIKey | LRRGRVBTEHIUDY-UHFFFAOYSA-N |
| XLogP | 12.63 |
| TPSA | 294.60 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 122 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1743.16 |
| LogP ≤ 5 | 12.63 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of 1-[4-[(6-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]ethanone;1-[4-[(6-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethanone;(6-fluoro-1H-indol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone;6-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-indole;6-fluoro-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-indole;1-[4-(4,5,6,7-tetrahydro-1H-indol-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(6-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]ethanone;1-[4-[(6-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethanone;(6-fluoro-1H-indol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone;6-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-indole;6-fluoro-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-indole;1-[4-(4,5,6,7-tetrahydro-1H-indol-3-yl)piperidin-1-yl]ethanone (CID 159436794) is 1-[4-[(6-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]ethanone;1-[4-[(6-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethanone;(6-fluoro-1H-indol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone;6-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-indole;6-fluoro-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-indole;1-[4-(4,5,6,7-tetrahydro-1H-indol-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(6-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]ethanone;1-[4-[(6-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethanone;(6-fluoro-1H-indol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone;6-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-indole;6-fluoro-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-indole;1-[4-(4,5,6,7-tetrahydro-1H-indol-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(6-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]ethanone;1-[4-[(6-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethanone;(6-fluoro-1H-indol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone;6-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-indole;6-fluoro-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-indole;1-[4-(4,5,6,7-tetrahydro-1H-indol-3-yl)piperidin-1-yl]ethanone is CC(=O)N1CCC(Cc2c[nH]c3cc(F)ccc23)CC1.CC(=O)N1CCC(c2c[nH]c3c2CCCC3)CC1.CC(=O)N1CCN(Cc2c[nH]c3cc(F)ccc23)CC1.CS(=O)(=O)N1CCC(Cc2c[nH]c3cc(F)ccc23)CC1.CS(=O)(=O)N1CCN(C(=O)c2c[nH]c3cc(F)ccc23)CC1.CS(=O)(=O)N1CCN(Cc2c[nH]c3cc(F)ccc23)CC1.
What is the InChIKey of 1-[4-[(6-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]ethanone;1-[4-[(6-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethanone;(6-fluoro-1H-indol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone;6-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-indole;6-fluoro-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-indole;1-[4-(4,5,6,7-tetrahydro-1H-indol-3-yl)piperidin-1-yl]ethanone?
The InChIKey is LRRGRVBTEHIUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O.C15H18FN3O.C15H19FN2O2S.C15H22N2O.C14H16FN3O3S.C14H18FN3O2S/c1-11(20)19-6-4-12(5-7-19)8-13-10-18-16-9-14(17)2-3-15(13)16;1-11(20)19-6-4-18(5-7-19)10-12-9-17-15-8-13(16)2-3-14(12)15;1-21(19,20)18-6-4-11(5-7-18)8-12-10-17-15-9-13(16)2-3-14(12)15;1-11(18)17-8-6-12(7-9-17)14-10-16-15-5-3-2-4-13(14)15;1-22(20,21)18-6-4-17(5-7-18)14(19)12-9-16-13-8-10(15)2-3-11(12)13;1-21(19,20)18-6-4-17(5-7-18)10-11-9-16-14-8-12(15)2-3-13(11)14/h2-3,9-10,12,18H,4-8H2,1H3;2-3,8-9,17H,4-7,10H2,1H3;2-3,9-11,17H,4-8H2,1H3;10,12,16H,2-9H2,1H3;2-3,8-9,16H,4-7H2,1H3;2-3,8-9,16H,4-7,10H2,1H3.
What are the key properties of 1-[4-[(6-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]ethanone;1-[4-[(6-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethanone;(6-fluoro-1H-indol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone;6-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-indole;6-fluoro-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-indole;1-[4-(4,5,6,7-tetrahydro-1H-indol-3-yl)piperidin-1-yl]ethanone?
1-[4-[(6-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]ethanone;1-[4-[(6-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethanone;(6-fluoro-1H-indol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone;6-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-indole;6-fluoro-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-indole;1-[4-(4,5,6,7-tetrahydro-1H-indol-3-yl)piperidin-1-yl]ethanone has a molecular weight of 1743.16 g/mol, XLogP of 12.63, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6-fluoro-1H-indol-3-yl)methyl]piperazin-1-yl]ethanone;1-[4-[(6-fluoro-1H-indol-3-yl)methyl]piperidin-1-yl]ethanone;(6-fluoro-1H-indol-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone;6-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-indole;6-fluoro-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-indole;1-[4-(4,5,6,7-tetrahydro-1H-indol-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 159436794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159436794 — identifiers, structure, computed properties (public domain)
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