1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one

C29H27F3N2O — CID 42802333

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 42802333) has the molecular formula C29H27F3N2O and a molecular weight of 476.54 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one
• PubChem CID: 42802333
• Molecular Formula: C29H27F3N2O
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.21
• IUPAC Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one
• SMILES: CCc1cccc2c(C(CC(=O)N3CCc4ccccc4C3)c3cccc(C(F)(F)F)c3)c[nH]c12
• InChI: InChI=1S/C29H27F3N2O/c1-2-19-9-6-12-24-26(17-33-28(19)24)25(21-10-5-11-23(15-21)29(30,31)32)16-27(35)34-14-13-20-7-3-4-8-22(20)18-34/h3-12,15,17,25,33H,2,13-14,16,18H2,1H3
• InChIKey: OZIWDKXRVQTVTI-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 36.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one?

The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one (CID 42802333) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one.

What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one?

The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one is CCc1cccc2c(C(CC(=O)N3CCc4ccccc4C3)c3cccc(C(F)(F)F)c3)c[nH]c12.

What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one?

The InChIKey is OZIWDKXRVQTVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O/c1-2-19-9-6-12-24-26(17-33-28(19)24)25(21-10-5-11-23(15-21)29(30,31)32)16-27(35)34-14-13-20-7-3-4-8-22(20)18-34/h3-12,15,17,25,33H,2,13-14,16,18H2,1H3.

What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one?

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 476.54 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 42802333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).