1-[5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
C72H72F4N10O9S3 — CID 160904772
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CCc2cc(S(=O)(=O)n3cc(C4=CCN(C)CC4)c4cc(C(F)(F)F)ccc43)ccc21.CC(=O)N1CCc2cc(S(=O)(=O)n3cc(C4=CCN(C)CC4)c4cc(F)ccc43)ccc21.CC(=O)N1CCc2cc(S(=O)(=O)n3cc(C4=CCN(C)CC4)c4cccnc43)ccc21
InChIInChI=1S/C25H24F3N3O3S.C24H24FN3O3S.C23H24N4O3S/c1-16(32)30-12-9-18-13-20(4-6-23(18)30)35(33,34)31-15-22(17-7-10-29(2)11-8-17)21-14-19(25(26,27)28)3-5-24(21)31;1-16(29)27-12-9-18-13-20(4-6-23(18)27)32(30,31)28-15-22(17-7-10-26(2)11-8-17)21-14-19(25)3-5-24(21)28;1-16(28)26-13-9-18-14-19(5-6-22(18)26)31(29,30)27-15-21(17-7-11-25(2)12-8-17)20-4-3-10-24-23(20)27/h3-7,13-15H,8-12H2,1-2H3;3-7,13-15H,8-12H2,1-2H3;3-7,10,14-15H,8-9,11-13H2,1-2H3
InChIKeySPZKOPVDBKYNMF-UHFFFAOYSA-N
MW1393.62 g/mol
LogP11.07
Rot. Bonds9
About 1-[5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
1-[5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 160904772) has the molecular formula C72H72F4N10O9S3 and a molecular weight of 1393.62 g/mol. Its IUPAC name is 1-[5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone.
Molecular Properties
| Compound Name | 1-[5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone |
|---|---|
| PubChem CID | 160904772 |
| Molecular Formula | C72H72F4N10O9S3 |
| Molecular Weight | 1393.62 g/mol |
| Exact Mass | 1392.46 |
| IUPAC Name | 1-[5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone |
| SMILES | CC(=O)N1CCc2cc(S(=O)(=O)n3cc(C4=CCN(C)CC4)c4cc(C(F)(F)F)ccc43)ccc21.CC(=O)N1CCc2cc(S(=O)(=O)n3cc(C4=CCN(C)CC4)c4cc(F)ccc43)ccc21.CC(=O)N1CCc2cc(S(=O)(=O)n3cc(C4=CCN(C)CC4)c4cccnc43)ccc21 |
| InChI | InChI=1S/C25H24F3N3O3S.C24H24FN3O3S.C23H24N4O3S/c1-16(32)30-12-9-18-13-20(4-6-23(18)30)35(33,34)31-15-22(17-7-10-29(2)11-8-17)21-14-19(25(26,27)28)3-5-24(21)31;1-16(29)27-12-9-18-13-20(4-6-23(18)27)32(30,31)28-15-22(17-7-10-26(2)11-8-17)21-14-19(25)3-5-24(21)28;1-16(28)26-13-9-18-14-19(5-6-22(18)26)31(29,30)27-15-21(17-7-11-25(2)12-8-17)20-4-3-10-24-23(20)27/h3-7,13-15H,8-12H2,1-2H3;3-7,13-15H,8-12H2,1-2H3;3-7,10,14-15H,8-9,11-13H2,1-2H3 |
| InChIKey | SPZKOPVDBKYNMF-UHFFFAOYSA-N |
| XLogP | 11.07 |
| TPSA | 200.75 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 98 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1393.62 |
| LogP ≤ 5 | 11.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
Frequently Asked Questions
What is the IUPAC name of 1-[5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone (CID 160904772) is 1-[5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1CCc2cc(S(=O)(=O)n3cc(C4=CCN(C)CC4)c4cc(C(F)(F)F)ccc43)ccc21.CC(=O)N1CCc2cc(S(=O)(=O)n3cc(C4=CCN(C)CC4)c4cc(F)ccc43)ccc21.CC(=O)N1CCc2cc(S(=O)(=O)n3cc(C4=CCN(C)CC4)c4cccnc43)ccc21.
What is the InChIKey of 1-[5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is SPZKOPVDBKYNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O3S.C24H24FN3O3S.C23H24N4O3S/c1-16(32)30-12-9-18-13-20(4-6-23(18)30)35(33,34)31-15-22(17-7-10-29(2)11-8-17)21-14-19(25(26,27)28)3-5-24(21)31;1-16(29)27-12-9-18-13-20(4-6-23(18)27)32(30,31)28-15-22(17-7-10-26(2)11-8-17)21-14-19(25)3-5-24(21)28;1-16(28)26-13-9-18-14-19(5-6-22(18)26)31(29,30)27-15-21(17-7-11-25(2)12-8-17)20-4-3-10-24-23(20)27/h3-7,13-15H,8-12H2,1-2H3;3-7,13-15H,8-12H2,1-2H3;3-7,10,14-15H,8-9,11-13H2,1-2H3.
What are the key properties of 1-[5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
1-[5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 1393.62 g/mol, XLogP of 11.07, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone;1-[5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 160904772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 160904772 — identifiers, structure, computed properties (public domain)
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