3-(1-acetylpiperidin-4-yl)-1H-indole-5-carbonitrile;1-[4-(5,7-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-6-(trifluoromethyl)-1H-indole;1-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]ethanone
C77H80F8N12O7S2 — CID 159436815
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-(1-acetylpiperidin-4-yl)-1H-indole-5-carbonitrile;1-[4-(5,7-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-6-(trifluoromethyl)-1H-indole;1-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CC=C(c2c[nH]c3c(F)cc(F)cc23)CC1.CC(=O)N1CCC(c2c[nH]c3cc(C(F)(F)F)ccc23)CC1.CC(=O)N1CCC(c2c[nH]c3ccc(C#N)cc23)CC1.CS(=O)(=O)N1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1.CS(=O)(=O)N1CCC(c2c[nH]c3cc(C(F)(F)F)ccc23)CC1
InChIInChI=1S/C16H17F3N2O.C16H17N3O.C15H17F3N2O2S.C15H14F2N2O.C15H15N3O2S/c1-10(22)21-6-4-11(5-7-21)14-9-20-15-8-12(16(17,18)19)2-3-13(14)15;1-11(20)19-6-4-13(5-7-19)15-10-18-16-3-2-12(9-17)8-14(15)16;1-23(21,22)20-6-4-10(5-7-20)13-9-19-14-8-11(15(16,17)18)2-3-12(13)14;1-9(20)19-4-2-10(3-5-19)13-8-18-15-12(13)6-11(16)7-14(15)17;1-21(19,20)18-6-4-12(5-7-18)14-10-17-15-3-2-11(9-16)8-13(14)15/h2-3,8-9,11,20H,4-7H2,1H3;2-3,8,10,13,18H,4-7H2,1H3;2-3,8-10,19H,4-7H2,1H3;2,6-8,18H,3-5H2,1H3;2-4,8,10,17H,5-7H2,1H3
InChIKeyLRRIEWFOAZSIME-UHFFFAOYSA-N
MW1501.68 g/mol
LogP15.17
Rot. Bonds7
About 3-(1-acetylpiperidin-4-yl)-1H-indole-5-carbonitrile;1-[4-(5,7-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-6-(trifluoromethyl)-1H-indole;1-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]ethanone
3-(1-acetylpiperidin-4-yl)-1H-indole-5-carbonitrile;1-[4-(5,7-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-6-(trifluoromethyl)-1H-indole;1-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]ethanone (PubChem CID 159436815) has the molecular formula C77H80F8N12O7S2 and a molecular weight of 1501.68 g/mol. Its IUPAC name is 3-(1-acetylpiperidin-4-yl)-1H-indole-5-carbonitrile;1-[4-(5,7-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-6-(trifluoromethyl)-1H-indole;1-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]ethanone.
Molecular Properties
| Compound Name | 3-(1-acetylpiperidin-4-yl)-1H-indole-5-carbonitrile;1-[4-(5,7-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-6-(trifluoromethyl)-1H-indole;1-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]ethanone |
|---|---|
| PubChem CID | 159436815 |
| Molecular Formula | C77H80F8N12O7S2 |
| Molecular Weight | 1501.68 g/mol |
| Exact Mass | 1500.56 |
| IUPAC Name | 3-(1-acetylpiperidin-4-yl)-1H-indole-5-carbonitrile;1-[4-(5,7-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-6-(trifluoromethyl)-1H-indole;1-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]ethanone |
| SMILES | CC(=O)N1CC=C(c2c[nH]c3c(F)cc(F)cc23)CC1.CC(=O)N1CCC(c2c[nH]c3cc(C(F)(F)F)ccc23)CC1.CC(=O)N1CCC(c2c[nH]c3ccc(C#N)cc23)CC1.CS(=O)(=O)N1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1.CS(=O)(=O)N1CCC(c2c[nH]c3cc(C(F)(F)F)ccc23)CC1 |
| InChI | InChI=1S/C16H17F3N2O.C16H17N3O.C15H17F3N2O2S.C15H14F2N2O.C15H15N3O2S/c1-10(22)21-6-4-11(5-7-21)14-9-20-15-8-12(16(17,18)19)2-3-13(14)15;1-11(20)19-6-4-13(5-7-19)15-10-18-16-3-2-12(9-17)8-14(15)16;1-23(21,22)20-6-4-10(5-7-20)13-9-19-14-8-11(15(16,17)18)2-3-12(13)14;1-9(20)19-4-2-10(3-5-19)13-8-18-15-12(13)6-11(16)7-14(15)17;1-21(19,20)18-6-4-12(5-7-18)14-10-17-15-3-2-11(9-16)8-13(14)15/h2-3,8-9,11,20H,4-7H2,1H3;2-3,8,10,13,18H,4-7H2,1H3;2-3,8-10,19H,4-7H2,1H3;2,6-8,18H,3-5H2,1H3;2-4,8,10,17H,5-7H2,1H3 |
| InChIKey | LRRIEWFOAZSIME-UHFFFAOYSA-N |
| XLogP | 15.17 |
| TPSA | 262.22 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 106 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1501.68 |
| LogP ≤ 5 | 15.17 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of 3-(1-acetylpiperidin-4-yl)-1H-indole-5-carbonitrile;1-[4-(5,7-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-6-(trifluoromethyl)-1H-indole;1-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 3-(1-acetylpiperidin-4-yl)-1H-indole-5-carbonitrile;1-[4-(5,7-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-6-(trifluoromethyl)-1H-indole;1-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]ethanone (CID 159436815) is 3-(1-acetylpiperidin-4-yl)-1H-indole-5-carbonitrile;1-[4-(5,7-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-6-(trifluoromethyl)-1H-indole;1-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 3-(1-acetylpiperidin-4-yl)-1H-indole-5-carbonitrile;1-[4-(5,7-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-6-(trifluoromethyl)-1H-indole;1-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 3-(1-acetylpiperidin-4-yl)-1H-indole-5-carbonitrile;1-[4-(5,7-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-6-(trifluoromethyl)-1H-indole;1-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]ethanone is CC(=O)N1CC=C(c2c[nH]c3c(F)cc(F)cc23)CC1.CC(=O)N1CCC(c2c[nH]c3cc(C(F)(F)F)ccc23)CC1.CC(=O)N1CCC(c2c[nH]c3ccc(C#N)cc23)CC1.CS(=O)(=O)N1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1.CS(=O)(=O)N1CCC(c2c[nH]c3cc(C(F)(F)F)ccc23)CC1.
What is the InChIKey of 3-(1-acetylpiperidin-4-yl)-1H-indole-5-carbonitrile;1-[4-(5,7-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-6-(trifluoromethyl)-1H-indole;1-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]ethanone?
The InChIKey is LRRIEWFOAZSIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O.C16H17N3O.C15H17F3N2O2S.C15H14F2N2O.C15H15N3O2S/c1-10(22)21-6-4-11(5-7-21)14-9-20-15-8-12(16(17,18)19)2-3-13(14)15;1-11(20)19-6-4-13(5-7-19)15-10-18-16-3-2-12(9-17)8-14(15)16;1-23(21,22)20-6-4-10(5-7-20)13-9-19-14-8-11(15(16,17)18)2-3-12(13)14;1-9(20)19-4-2-10(3-5-19)13-8-18-15-12(13)6-11(16)7-14(15)17;1-21(19,20)18-6-4-12(5-7-18)14-10-17-15-3-2-11(9-16)8-13(14)15/h2-3,8-9,11,20H,4-7H2,1H3;2-3,8,10,13,18H,4-7H2,1H3;2-3,8-10,19H,4-7H2,1H3;2,6-8,18H,3-5H2,1H3;2-4,8,10,17H,5-7H2,1H3.
What are the key properties of 3-(1-acetylpiperidin-4-yl)-1H-indole-5-carbonitrile;1-[4-(5,7-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-6-(trifluoromethyl)-1H-indole;1-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]ethanone?
3-(1-acetylpiperidin-4-yl)-1H-indole-5-carbonitrile;1-[4-(5,7-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-6-(trifluoromethyl)-1H-indole;1-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]ethanone has a molecular weight of 1501.68 g/mol, XLogP of 15.17, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-acetylpiperidin-4-yl)-1H-indole-5-carbonitrile;1-[4-(5,7-difluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carbonitrile;3-(1-methylsulfonylpiperidin-4-yl)-6-(trifluoromethyl)-1H-indole;1-[4-[6-(trifluoromethyl)-1H-indol-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 159436815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159436815 — identifiers, structure, computed properties (public domain)
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