1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C48H47F9N4O8 — CID 159068122

About 1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 159068122) has the molecular formula C48H47F9N4O8 and a molecular weight of 978.91 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• PubChem CID: 159068122
• Molecular Formula: C48H47F9N4O8
• Molecular Weight: 978.91 g/mol
• Exact Mass: 978.33
• IUPAC Name: 1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• SMILES: COc1cc2c(cc1OC)C(CCc1c[nH]c3ccccc13)N(C(=O)C(F)(F)F)CC2.COc1cc2c(cc1OC)C(CCc1c[nH]c3ccccc13)NCC2.O=C(OC(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C23H23F3N2O3.C21H24N2O2.C4F6O3/c1-30-20-11-14-9-10-28(22(29)23(24,25)26)19(17(14)12-21(20)31-2)8-7-15-13-27-18-6-4-3-5-16(15)18;1-24-20-11-14-9-10-22-19(17(14)12-21(20)25-2)8-7-15-13-23-18-6-4-3-5-16(15)18;5-3(6,7)1(11)13-2(12)4(8,9)10/h3-6,11-13,19,27H,7-10H2,1-2H3;3-6,11-13,19,22-23H,7-10H2,1-2H3
• InChIKey: JZHSIXMCCIBCSI-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 144.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.91
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 159068122) is 1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is COc1cc2c(cc1OC)C(CCc1c[nH]c3ccccc13)N(C(=O)C(F)(F)F)CC2.COc1cc2c(cc1OC)C(CCc1c[nH]c3ccccc13)NCC2.O=C(OC(=O)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The InChIKey is JZHSIXMCCIBCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O3.C21H24N2O2.C4F6O3/c1-30-20-11-14-9-10-28(22(29)23(24,25)26)19(17(14)12-21(20)31-2)8-7-15-13-27-18-6-4-3-5-16(15)18;1-24-20-11-14-9-10-22-19(17(14)12-21(20)25-2)8-7-15-13-23-18-6-4-3-5-16(15)18;5-3(6,7)1(11)13-2(12)4(8,9)10/h3-6,11-13,19,27H,7-10H2,1-2H3;3-6,11-13,19,22-23H,7-10H2,1-2H3;.

What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 978.91 g/mol, XLogP of 9.99, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 159068122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).