N-[2-(6-chloro-1H-indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methanesulfonamide;1-(6-chloro-1H-indol-4-yl)-4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline
C53H62Cl2F3N9O6S3 — CID 159770354
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[2-(6-chloro-1H-indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methanesulfonamide;1-(6-chloro-1H-indol-4-yl)-4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline
SMILESCS(=O)(=O)N1CCN(c2cc(C(F)(F)F)cc3[nH]ccc23)C2CCCCC21.CS(=O)(=O)N1CCN(c2cc(Cl)cc3[nH]ccc23)C2CCCCC21.CS(=O)(=O)Nc1ccc2c(c1)CCN(c1cc(Cl)cc3[nH]ccc13)C2
InChIInChI=1S/C18H18ClN3O2S.C18H22F3N3O2S.C17H22ClN3O2S/c1-25(23,24)21-15-3-2-13-11-22(7-5-12(13)8-15)18-10-14(19)9-17-16(18)4-6-20-17;1-27(25,26)24-9-8-23(15-4-2-3-5-16(15)24)17-11-12(18(19,20)21)10-14-13(17)6-7-22-14;1-24(22,23)21-9-8-20(15-4-2-3-5-16(15)21)17-11-12(18)10-14-13(17)6-7-19-14/h2-4,6,8-10,20-21H,5,7,11H2,1H3;6-7,10-11,15-16,22H,2-5,8-9H2,1H3;6-7,10-11,15-16,19H,2-5,8-9H2,1H3
InChIKeyNGANYIPRYKBVKO-UHFFFAOYSA-N
MW1145.24 g/mol
LogP10.55
Rot. Bonds7
About N-[2-(6-chloro-1H-indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methanesulfonamide;1-(6-chloro-1H-indol-4-yl)-4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline
N-[2-(6-chloro-1H-indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methanesulfonamide;1-(6-chloro-1H-indol-4-yl)-4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline (PubChem CID 159770354) has the molecular formula C53H62Cl2F3N9O6S3 and a molecular weight of 1145.24 g/mol. Its IUPAC name is N-[2-(6-chloro-1H-indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methanesulfonamide;1-(6-chloro-1H-indol-4-yl)-4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline.
Molecular Properties
| Compound Name | N-[2-(6-chloro-1H-indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methanesulfonamide;1-(6-chloro-1H-indol-4-yl)-4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline |
|---|---|
| PubChem CID | 159770354 |
| Molecular Formula | C53H62Cl2F3N9O6S3 |
| Molecular Weight | 1145.24 g/mol |
| Exact Mass | 1143.33 |
| IUPAC Name | N-[2-(6-chloro-1H-indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methanesulfonamide;1-(6-chloro-1H-indol-4-yl)-4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline |
| SMILES | CS(=O)(=O)N1CCN(c2cc(C(F)(F)F)cc3[nH]ccc23)C2CCCCC21.CS(=O)(=O)N1CCN(c2cc(Cl)cc3[nH]ccc23)C2CCCCC21.CS(=O)(=O)Nc1ccc2c(c1)CCN(c1cc(Cl)cc3[nH]ccc13)C2 |
| InChI | InChI=1S/C18H18ClN3O2S.C18H22F3N3O2S.C17H22ClN3O2S/c1-25(23,24)21-15-3-2-13-11-22(7-5-12(13)8-15)18-10-14(19)9-17-16(18)4-6-20-17;1-27(25,26)24-9-8-23(15-4-2-3-5-16(15)24)17-11-12(18(19,20)21)10-14-13(17)6-7-22-14;1-24(22,23)21-9-8-20(15-4-2-3-5-16(15)21)17-11-12(18)10-14-13(17)6-7-19-14/h2-4,6,8-10,20-21H,5,7,11H2,1H3;6-7,10-11,15-16,22H,2-5,8-9H2,1H3;6-7,10-11,15-16,19H,2-5,8-9H2,1H3 |
| InChIKey | NGANYIPRYKBVKO-UHFFFAOYSA-N |
| XLogP | 10.55 |
| TPSA | 178.02 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 76 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1145.24 |
| LogP ≤ 5 | 10.55 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of N-[2-(6-chloro-1H-indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methanesulfonamide;1-(6-chloro-1H-indol-4-yl)-4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline?
The IUPAC name of N-[2-(6-chloro-1H-indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methanesulfonamide;1-(6-chloro-1H-indol-4-yl)-4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline (CID 159770354) is N-[2-(6-chloro-1H-indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methanesulfonamide;1-(6-chloro-1H-indol-4-yl)-4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline.
What is the SMILES notation for N-[2-(6-chloro-1H-indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methanesulfonamide;1-(6-chloro-1H-indol-4-yl)-4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline?
The canonical SMILES for N-[2-(6-chloro-1H-indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methanesulfonamide;1-(6-chloro-1H-indol-4-yl)-4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline is CS(=O)(=O)N1CCN(c2cc(C(F)(F)F)cc3[nH]ccc23)C2CCCCC21.CS(=O)(=O)N1CCN(c2cc(Cl)cc3[nH]ccc23)C2CCCCC21.CS(=O)(=O)Nc1ccc2c(c1)CCN(c1cc(Cl)cc3[nH]ccc13)C2.
What is the InChIKey of N-[2-(6-chloro-1H-indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methanesulfonamide;1-(6-chloro-1H-indol-4-yl)-4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline?
The InChIKey is NGANYIPRYKBVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2S.C18H22F3N3O2S.C17H22ClN3O2S/c1-25(23,24)21-15-3-2-13-11-22(7-5-12(13)8-15)18-10-14(19)9-17-16(18)4-6-20-17;1-27(25,26)24-9-8-23(15-4-2-3-5-16(15)24)17-11-12(18(19,20)21)10-14-13(17)6-7-22-14;1-24(22,23)21-9-8-20(15-4-2-3-5-16(15)21)17-11-12(18)10-14-13(17)6-7-19-14/h2-4,6,8-10,20-21H,5,7,11H2,1H3;6-7,10-11,15-16,22H,2-5,8-9H2,1H3;6-7,10-11,15-16,19H,2-5,8-9H2,1H3.
What are the key properties of N-[2-(6-chloro-1H-indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methanesulfonamide;1-(6-chloro-1H-indol-4-yl)-4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline?
N-[2-(6-chloro-1H-indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methanesulfonamide;1-(6-chloro-1H-indol-4-yl)-4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline has a molecular weight of 1145.24 g/mol, XLogP of 10.55, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-chloro-1H-indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methanesulfonamide;1-(6-chloro-1H-indol-4-yl)-4-methylsulfonyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline is sourced from PubChem (CID 159770354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159770354 — identifiers, structure, computed properties (public domain)
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