1-[4-(6-chloro-5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;6-chloro-5-fluoro-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;N-(2-hydroxyethyl)-4-(1H-indol-3-yl)piperidine-1-carboxamide;3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carbonitrile;1-[4-[5-(trifluoromethyl)-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
C76H79Cl2F5N12O8S2 — CID 158002065
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[4-(6-chloro-5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;6-chloro-5-fluoro-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;N-(2-hydroxyethyl)-4-(1H-indol-3-yl)piperidine-1-carboxamide;3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carbonitrile;1-[4-[5-(trifluoromethyl)-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC(=O)N1CC=C(c2c[nH]c3cc(Cl)c(F)cc23)CC1.CC(=O)N1CC=C(c2c[nH]c3ccc(C(F)(F)F)cc23)CC1.CS(=O)(=O)N1CC=C(c2c[nH]c3cc(Cl)c(F)cc23)CC1.CS(=O)(=O)N1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1.O=C(NCCO)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C16H15F3N2O.C16H21N3O2.C15H14ClFN2O.C15H15N3O2S.C14H14ClFN2O2S/c1-10(22)21-6-4-11(5-7-21)14-9-20-15-3-2-12(8-13(14)15)16(17,18)19;20-10-7-17-16(21)19-8-5-12(6-9-19)14-11-18-15-4-2-1-3-13(14)15;1-9(20)19-4-2-10(3-5-19)12-8-18-15-7-13(16)14(17)6-11(12)15;1-21(19,20)18-6-4-12(5-7-18)14-10-17-15-3-2-11(9-16)8-13(14)15;1-21(19,20)18-4-2-9(3-5-18)11-8-17-14-7-12(15)13(16)6-10(11)14/h2-4,8-9,20H,5-7H2,1H3;1-4,11-12,18,20H,5-10H2,(H,17,21);2,6-8,18H,3-5H2,1H3;2-4,8,10,17H,5-7H2,1H3;2,6-8,17H,3-5H2,1H3
InChIKeyFDVVTKBIQPWHBN-UHFFFAOYSA-N
MW1518.57 g/mol
LogP14.56
Rot. Bonds9
About 1-[4-(6-chloro-5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;6-chloro-5-fluoro-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;N-(2-hydroxyethyl)-4-(1H-indol-3-yl)piperidine-1-carboxamide;3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carbonitrile;1-[4-[5-(trifluoromethyl)-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
1-[4-(6-chloro-5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;6-chloro-5-fluoro-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;N-(2-hydroxyethyl)-4-(1H-indol-3-yl)piperidine-1-carboxamide;3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carbonitrile;1-[4-[5-(trifluoromethyl)-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 158002065) has the molecular formula C76H79Cl2F5N12O8S2 and a molecular weight of 1518.57 g/mol. Its IUPAC name is 1-[4-(6-chloro-5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;6-chloro-5-fluoro-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;N-(2-hydroxyethyl)-4-(1H-indol-3-yl)piperidine-1-carboxamide;3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carbonitrile;1-[4-[5-(trifluoromethyl)-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.
Molecular Properties
| Compound Name | 1-[4-(6-chloro-5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;6-chloro-5-fluoro-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;N-(2-hydroxyethyl)-4-(1H-indol-3-yl)piperidine-1-carboxamide;3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carbonitrile;1-[4-[5-(trifluoromethyl)-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone |
|---|---|
| PubChem CID | 158002065 |
| Molecular Formula | C76H79Cl2F5N12O8S2 |
| Molecular Weight | 1518.57 g/mol |
| Exact Mass | 1516.49 |
| IUPAC Name | 1-[4-(6-chloro-5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;6-chloro-5-fluoro-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;N-(2-hydroxyethyl)-4-(1H-indol-3-yl)piperidine-1-carboxamide;3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carbonitrile;1-[4-[5-(trifluoromethyl)-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone |
| SMILES | CC(=O)N1CC=C(c2c[nH]c3cc(Cl)c(F)cc23)CC1.CC(=O)N1CC=C(c2c[nH]c3ccc(C(F)(F)F)cc23)CC1.CS(=O)(=O)N1CC=C(c2c[nH]c3cc(Cl)c(F)cc23)CC1.CS(=O)(=O)N1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1.O=C(NCCO)N1CCC(c2c[nH]c3ccccc23)CC1 |
| InChI | InChI=1S/C16H15F3N2O.C16H21N3O2.C15H14ClFN2O.C15H15N3O2S.C14H14ClFN2O2S/c1-10(22)21-6-4-11(5-7-21)14-9-20-15-3-2-12(8-13(14)15)16(17,18)19;20-10-7-17-16(21)19-8-5-12(6-9-19)14-11-18-15-4-2-1-3-13(14)15;1-9(20)19-4-2-10(3-5-19)12-8-18-15-7-13(16)14(17)6-11(12)15;1-21(19,20)18-6-4-12(5-7-18)14-10-17-15-3-2-11(9-16)8-13(14)15;1-21(19,20)18-4-2-9(3-5-18)11-8-17-14-7-12(15)13(16)6-10(11)14/h2-4,8-9,20H,5-7H2,1H3;1-4,11-12,18,20H,5-10H2,(H,17,21);2,6-8,18H,3-5H2,1H3;2-4,8,10,17H,5-7H2,1H3;2,6-8,17H,3-5H2,1H3 |
| InChIKey | FDVVTKBIQPWHBN-UHFFFAOYSA-N |
| XLogP | 14.56 |
| TPSA | 270.69 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 105 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1518.57 |
| LogP ≤ 5 | 14.56 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of 1-[4-(6-chloro-5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;6-chloro-5-fluoro-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;N-(2-hydroxyethyl)-4-(1H-indol-3-yl)piperidine-1-carboxamide;3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carbonitrile;1-[4-[5-(trifluoromethyl)-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[4-(6-chloro-5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;6-chloro-5-fluoro-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;N-(2-hydroxyethyl)-4-(1H-indol-3-yl)piperidine-1-carboxamide;3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carbonitrile;1-[4-[5-(trifluoromethyl)-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 158002065) is 1-[4-(6-chloro-5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;6-chloro-5-fluoro-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;N-(2-hydroxyethyl)-4-(1H-indol-3-yl)piperidine-1-carboxamide;3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carbonitrile;1-[4-[5-(trifluoromethyl)-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(6-chloro-5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;6-chloro-5-fluoro-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;N-(2-hydroxyethyl)-4-(1H-indol-3-yl)piperidine-1-carboxamide;3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carbonitrile;1-[4-[5-(trifluoromethyl)-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[4-(6-chloro-5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;6-chloro-5-fluoro-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;N-(2-hydroxyethyl)-4-(1H-indol-3-yl)piperidine-1-carboxamide;3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carbonitrile;1-[4-[5-(trifluoromethyl)-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is CC(=O)N1CC=C(c2c[nH]c3cc(Cl)c(F)cc23)CC1.CC(=O)N1CC=C(c2c[nH]c3ccc(C(F)(F)F)cc23)CC1.CS(=O)(=O)N1CC=C(c2c[nH]c3cc(Cl)c(F)cc23)CC1.CS(=O)(=O)N1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1.O=C(NCCO)N1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 1-[4-(6-chloro-5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;6-chloro-5-fluoro-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;N-(2-hydroxyethyl)-4-(1H-indol-3-yl)piperidine-1-carboxamide;3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carbonitrile;1-[4-[5-(trifluoromethyl)-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is FDVVTKBIQPWHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O.C16H21N3O2.C15H14ClFN2O.C15H15N3O2S.C14H14ClFN2O2S/c1-10(22)21-6-4-11(5-7-21)14-9-20-15-3-2-12(8-13(14)15)16(17,18)19;20-10-7-17-16(21)19-8-5-12(6-9-19)14-11-18-15-4-2-1-3-13(14)15;1-9(20)19-4-2-10(3-5-19)12-8-18-15-7-13(16)14(17)6-11(12)15;1-21(19,20)18-6-4-12(5-7-18)14-10-17-15-3-2-11(9-16)8-13(14)15;1-21(19,20)18-4-2-9(3-5-18)11-8-17-14-7-12(15)13(16)6-10(11)14/h2-4,8-9,20H,5-7H2,1H3;1-4,11-12,18,20H,5-10H2,(H,17,21);2,6-8,18H,3-5H2,1H3;2-4,8,10,17H,5-7H2,1H3;2,6-8,17H,3-5H2,1H3.
What are the key properties of 1-[4-(6-chloro-5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;6-chloro-5-fluoro-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;N-(2-hydroxyethyl)-4-(1H-indol-3-yl)piperidine-1-carboxamide;3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carbonitrile;1-[4-[5-(trifluoromethyl)-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[4-(6-chloro-5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;6-chloro-5-fluoro-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;N-(2-hydroxyethyl)-4-(1H-indol-3-yl)piperidine-1-carboxamide;3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carbonitrile;1-[4-[5-(trifluoromethyl)-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 1518.57 g/mol, XLogP of 14.56, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloro-5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;6-chloro-5-fluoro-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;N-(2-hydroxyethyl)-4-(1H-indol-3-yl)piperidine-1-carboxamide;3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carbonitrile;1-[4-[5-(trifluoromethyl)-1H-indol-3-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 158002065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158002065 — identifiers, structure, computed properties (public domain)
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