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

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).