[2-[(3-ethyl-5-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-9-yl)oxymethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate

C27H28F3NO3 — CID 155265581

IUPAC[2-[(3-ethyl-5-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-9-yl)oxymethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COc1ccc2cc3n(c2c1)CC(C)c1cc(CC)ccc1-3)C(F)(F)F
InChIInChI=1S/C27H28F3NO3/c1-5-18-6-9-22-23(10-18)17(4)13-31-24-12-21(8-7-19(24)11-25(22)31)33-14-20(27(28,29)30)15-34-26(32)16(2)3/h6-12,17,20H,2,5,13-15H2,1,3-4H3
InChIKeyFDMUKWDJJDSQJA-UHFFFAOYSA-N
MW471.52 g/mol
LogP6.66
Rot. Bonds7

About [2-[(3-ethyl-5-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-9-yl)oxymethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate

[2-[(3-ethyl-5-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-9-yl)oxymethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate (PubChem CID 155265581) has the molecular formula C27H28F3NO3 and a molecular weight of 471.52 g/mol. Its IUPAC name is [2-[(3-ethyl-5-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-9-yl)oxymethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[(3-ethyl-5-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-9-yl)oxymethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate
PubChem CID155265581
Molecular FormulaC27H28F3NO3
Molecular Weight471.52 g/mol
Exact Mass471.20
IUPAC Name[2-[(3-ethyl-5-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-9-yl)oxymethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COc1ccc2cc3n(c2c1)CC(C)c1cc(CC)ccc1-3)C(F)(F)F
InChIInChI=1S/C27H28F3NO3/c1-5-18-6-9-22-23(10-18)17(4)13-31-24-12-21(8-7-19(24)11-25(22)31)33-14-20(27(28,29)30)15-34-26(32)16(2)3/h6-12,17,20H,2,5,13-15H2,1,3-4H3
InChIKeyFDMUKWDJJDSQJA-UHFFFAOYSA-N
XLogP6.66
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.52
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[(3-ethyl-5-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-9-yl)oxymethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[3,3,3-trifluoro-2-methyl-2-[(5-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-9-yl)oxymethyl]propyl] 2-methylprop-2-enoate
CID 155265446
[3-[2-(2-methoxy-4-pentylphenyl)-1-(2-methylpropyl)indol-6-yl]oxy-2-methylpropyl] 2-methylprop-2-enoate
CID 158932714
[2-[[2-(2,6-diethyl-3-pyridinyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 2-methylprop-2-enoate
CID 146391103
[2-hydroxy-3-[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxypropyl] 2-methylprop-2-enoate
CID 154601517
[3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxymethyl]propyl] prop-2-enoate
CID 146391037
[3,3,3-trifluoro-2-[(1-methyl-2-phenylindol-6-yl)oxymethyl]propyl] prop-2-enoate
CID 146391415
[3,3,3-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl]propyl] 2-methylprop-2-enoate
CID 155262358
[3,3,4,4,5,5,6,6-octafluoro-8-[1-(2-methylpropyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxyoctyl] 2-methylprop-2-enoate
CID 146391127
[3-[[3-[2-(2,6-diethyl-3-pyridinyl)-1-(2-methylpropyl)indol-6-yl]oxy-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
CID 146391442
[5-hydroxy-6-(2-phenyl-1-propan-2-ylindol-6-yl)oxyhexyl] 2-methylprop-2-enoate
CID 154029952
[2-[[2-(2-ethyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate
CID 146390784
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate
CID 160898067

Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethyl-5-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-9-yl)oxymethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[(3-ethyl-5-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-9-yl)oxymethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate (CID 155265581) is [2-[(3-ethyl-5-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-9-yl)oxymethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[(3-ethyl-5-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-9-yl)oxymethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[(3-ethyl-5-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-9-yl)oxymethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(COc1ccc2cc3n(c2c1)CC(C)c1cc(CC)ccc1-3)C(F)(F)F.
What is the InChIKey of [2-[(3-ethyl-5-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-9-yl)oxymethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate?
The InChIKey is FDMUKWDJJDSQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO3/c1-5-18-6-9-22-23(10-18)17(4)13-31-24-12-21(8-7-19(24)11-25(22)31)33-14-20(27(28,29)30)15-34-26(32)16(2)3/h6-12,17,20H,2,5,13-15H2,1,3-4H3.
What are the key properties of [2-[(3-ethyl-5-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-9-yl)oxymethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate?
[2-[(3-ethyl-5-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-9-yl)oxymethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate has a molecular weight of 471.52 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethyl-5-methyl-5,6-dihydroindolo[2,1-a]isoquinolin-9-yl)oxymethyl]-3,3,3-trifluoropropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 155265581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).