1-(1-benzothiophen-2-ylsulfonyl)-5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-(1-benzothiophen-2-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylindole
C64H57F7N8O6S5 — CID 158088004
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(1-benzothiophen-2-ylsulfonyl)-5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-(1-benzothiophen-2-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylindole
SMILESCN1CC=C(c2cn(S(=O)(=O)c3cc4ccccc4s3)c3ccc(C(F)(F)F)cc23)CC1.CN1CC=C(c2cn(S(=O)(=O)c3cc4ccccc4s3)c3ccc(F)cc23)CC1.CN1CC=C(c2cn(S(=O)(=O)c3cn(C)nc3C(F)(F)F)c3ccccc23)CC1
InChIInChI=1S/C23H19F3N2O2S2.C22H19FN2O2S2.C19H19F3N4O2S/c1-27-10-8-15(9-11-27)19-14-28(20-7-6-17(13-18(19)20)23(24,25)26)32(29,30)22-12-16-4-2-3-5-21(16)31-22;1-24-10-8-15(9-11-24)19-14-25(20-7-6-17(23)13-18(19)20)29(26,27)22-12-16-4-2-3-5-21(16)28-22;1-24-9-7-13(8-10-24)15-11-26(16-6-4-3-5-14(15)16)29(27,28)17-12-25(2)23-18(17)19(20,21)22/h2-8,12-14H,9-11H2,1H3;2-8,12-14H,9-11H2,1H3;3-7,11-12H,8-10H2,1-2H3
InChIKeyFNTBQNJXXSBXKC-UHFFFAOYSA-N
MW1327.53 g/mol
LogP14.13
Rot. Bonds9
About 1-(1-benzothiophen-2-ylsulfonyl)-5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-(1-benzothiophen-2-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylindole
1-(1-benzothiophen-2-ylsulfonyl)-5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-(1-benzothiophen-2-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylindole (PubChem CID 158088004) has the molecular formula C64H57F7N8O6S5 and a molecular weight of 1327.53 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-ylsulfonyl)-5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-(1-benzothiophen-2-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylindole.
Molecular Properties
| Compound Name | 1-(1-benzothiophen-2-ylsulfonyl)-5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-(1-benzothiophen-2-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylindole |
|---|---|
| PubChem CID | 158088004 |
| Molecular Formula | C64H57F7N8O6S5 |
| Molecular Weight | 1327.53 g/mol |
| Exact Mass | 1326.29 |
| IUPAC Name | 1-(1-benzothiophen-2-ylsulfonyl)-5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-(1-benzothiophen-2-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylindole |
| SMILES | CN1CC=C(c2cn(S(=O)(=O)c3cc4ccccc4s3)c3ccc(C(F)(F)F)cc23)CC1.CN1CC=C(c2cn(S(=O)(=O)c3cc4ccccc4s3)c3ccc(F)cc23)CC1.CN1CC=C(c2cn(S(=O)(=O)c3cn(C)nc3C(F)(F)F)c3ccccc23)CC1 |
| InChI | InChI=1S/C23H19F3N2O2S2.C22H19FN2O2S2.C19H19F3N4O2S/c1-27-10-8-15(9-11-27)19-14-28(20-7-6-17(13-18(19)20)23(24,25)26)32(29,30)22-12-16-4-2-3-5-21(16)31-22;1-24-10-8-15(9-11-24)19-14-25(20-7-6-17(23)13-18(19)20)29(26,27)22-12-16-4-2-3-5-21(16)28-22;1-24-9-7-13(8-10-24)15-11-26(16-6-4-3-5-14(15)16)29(27,28)17-12-25(2)23-18(17)19(20,21)22/h2-8,12-14H,9-11H2,1H3;2-8,12-14H,9-11H2,1H3;3-7,11-12H,8-10H2,1-2H3 |
| InChIKey | FNTBQNJXXSBXKC-UHFFFAOYSA-N |
| XLogP | 14.13 |
| TPSA | 144.75 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 90 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1327.53 |
| LogP ≤ 5 | 14.13 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
Frequently Asked Questions
What is the IUPAC name of 1-(1-benzothiophen-2-ylsulfonyl)-5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-(1-benzothiophen-2-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylindole?
The IUPAC name of 1-(1-benzothiophen-2-ylsulfonyl)-5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-(1-benzothiophen-2-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylindole (CID 158088004) is 1-(1-benzothiophen-2-ylsulfonyl)-5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-(1-benzothiophen-2-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylindole.
What is the SMILES notation for 1-(1-benzothiophen-2-ylsulfonyl)-5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-(1-benzothiophen-2-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylindole?
The canonical SMILES for 1-(1-benzothiophen-2-ylsulfonyl)-5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-(1-benzothiophen-2-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylindole is CN1CC=C(c2cn(S(=O)(=O)c3cc4ccccc4s3)c3ccc(C(F)(F)F)cc23)CC1.CN1CC=C(c2cn(S(=O)(=O)c3cc4ccccc4s3)c3ccc(F)cc23)CC1.CN1CC=C(c2cn(S(=O)(=O)c3cn(C)nc3C(F)(F)F)c3ccccc23)CC1.
What is the InChIKey of 1-(1-benzothiophen-2-ylsulfonyl)-5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-(1-benzothiophen-2-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylindole?
The InChIKey is FNTBQNJXXSBXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O2S2.C22H19FN2O2S2.C19H19F3N4O2S/c1-27-10-8-15(9-11-27)19-14-28(20-7-6-17(13-18(19)20)23(24,25)26)32(29,30)22-12-16-4-2-3-5-21(16)31-22;1-24-10-8-15(9-11-24)19-14-25(20-7-6-17(23)13-18(19)20)29(26,27)22-12-16-4-2-3-5-21(16)28-22;1-24-9-7-13(8-10-24)15-11-26(16-6-4-3-5-14(15)16)29(27,28)17-12-25(2)23-18(17)19(20,21)22/h2-8,12-14H,9-11H2,1H3;2-8,12-14H,9-11H2,1H3;3-7,11-12H,8-10H2,1-2H3.
What are the key properties of 1-(1-benzothiophen-2-ylsulfonyl)-5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-(1-benzothiophen-2-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylindole?
1-(1-benzothiophen-2-ylsulfonyl)-5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-(1-benzothiophen-2-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylindole has a molecular weight of 1327.53 g/mol, XLogP of 14.13, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-ylsulfonyl)-5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indole;1-(1-benzothiophen-2-ylsulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indole;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylindole is sourced from PubChem (CID 158088004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 158088004 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.