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

C44H45F3N4O5 — CID 139399514

IUPAC2,2,2-trifluoro-1-[1-[2-[1-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-4-yl]indol-3-yl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1cc2c(cc1OC)C(CCc1cn(C3CNC(CCc4c[nH]c5ccccc45)c4cc(OC)c(OC)cc43)c3ccccc13)N(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C44H45F3N4O5/c1-53-39-19-26-17-18-50(43(52)44(45,46)47)37(31(26)20-40(39)54-2)16-14-28-25-51(36-12-8-6-10-30(28)36)38-24-49-35(32-21-41(55-3)42(56-4)22-33(32)38)15-13-27-23-48-34-11-7-5-9-29(27)34/h5-12,19-23,25,35,37-38,48-49H,13-18,24H2,1-4H3
InChIKeyGKGPFKAEFGVXKO-UHFFFAOYSA-N
MW766.86 g/mol
LogP8.64
Rot. Bonds11

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

2,2,2-trifluoro-1-[1-[2-[1-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-4-yl]indol-3-yl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 139399514) has the molecular formula C44H45F3N4O5 and a molecular weight of 766.86 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-[2-[1-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-4-yl]indol-3-yl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-[2-[1-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-4-yl]indol-3-yl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID139399514
Molecular FormulaC44H45F3N4O5
Molecular Weight766.86 g/mol
Exact Mass766.33
IUPAC Name2,2,2-trifluoro-1-[1-[2-[1-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-4-yl]indol-3-yl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1cc2c(cc1OC)C(CCc1cn(C3CNC(CCc4c[nH]c5ccccc45)c4cc(OC)c(OC)cc43)c3ccccc13)N(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C44H45F3N4O5/c1-53-39-19-26-17-18-50(43(52)44(45,46)47)37(31(26)20-40(39)54-2)16-14-28-25-51(36-12-8-6-10-30(28)36)38-24-49-35(32-21-41(55-3)42(56-4)22-33(32)38)15-13-27-23-48-34-11-7-5-9-29(27)34/h5-12,19-23,25,35,37-38,48-49H,13-18,24H2,1-4H3
InChIKeyGKGPFKAEFGVXKO-UHFFFAOYSA-N
XLogP8.64
TPSA89.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.86
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2,2,2-trifluoro-1-[1-[2-[1-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-4-yl]indol-3-yl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-[2-[1-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-4-yl]indol-3-yl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-[2-[1-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-4-yl]indol-3-yl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 139399514) is 2,2,2-trifluoro-1-[1-[2-[1-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-4-yl]indol-3-yl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-[2-[1-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-4-yl]indol-3-yl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-[2-[1-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-4-yl]indol-3-yl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is COc1cc2c(cc1OC)C(CCc1cn(C3CNC(CCc4c[nH]c5ccccc45)c4cc(OC)c(OC)cc43)c3ccccc13)N(C(=O)C(F)(F)F)CC2.
What is the InChIKey of 2,2,2-trifluoro-1-[1-[2-[1-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-4-yl]indol-3-yl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is GKGPFKAEFGVXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45F3N4O5/c1-53-39-19-26-17-18-50(43(52)44(45,46)47)37(31(26)20-40(39)54-2)16-14-28-25-51(36-12-8-6-10-30(28)36)38-24-49-35(32-21-41(55-3)42(56-4)22-33(32)38)15-13-27-23-48-34-11-7-5-9-29(27)34/h5-12,19-23,25,35,37-38,48-49H,13-18,24H2,1-4H3.
What are the key properties of 2,2,2-trifluoro-1-[1-[2-[1-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-4-yl]indol-3-yl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2,2,2-trifluoro-1-[1-[2-[1-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-4-yl]indol-3-yl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 766.86 g/mol, XLogP of 8.64, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-[2-[1-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-4-yl]indol-3-yl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 139399514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).