[3,3,3-trifluoro-2-[(1-methyl-2-phenylindol-6-yl)oxymethyl]propyl] prop-2-enoate

C22H20F3NO3 — CID 146391415

IUPAC[3,3,3-trifluoro-2-[(1-methyl-2-phenylindol-6-yl)oxymethyl]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(COc1ccc2cc(-c3ccccc3)n(C)c2c1)C(F)(F)F
InChIInChI=1S/C22H20F3NO3/c1-3-21(27)29-14-17(22(23,24)25)13-28-18-10-9-16-11-19(26(2)20(16)12-18)15-7-5-4-6-8-15/h3-12,17H,1,13-14H2,2H3
InChIKeyXRHLGTKADIDLBF-UHFFFAOYSA-N
MW403.40 g/mol
LogP5.13
Rot. Bonds7

About [3,3,3-trifluoro-2-[(1-methyl-2-phenylindol-6-yl)oxymethyl]propyl] prop-2-enoate

[3,3,3-trifluoro-2-[(1-methyl-2-phenylindol-6-yl)oxymethyl]propyl] prop-2-enoate (PubChem CID 146391415) has the molecular formula C22H20F3NO3 and a molecular weight of 403.40 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-[(1-methyl-2-phenylindol-6-yl)oxymethyl]propyl] prop-2-enoate.

Molecular Properties

Compound Name[3,3,3-trifluoro-2-[(1-methyl-2-phenylindol-6-yl)oxymethyl]propyl] prop-2-enoate
PubChem CID146391415
Molecular FormulaC22H20F3NO3
Molecular Weight403.40 g/mol
Exact Mass403.14
IUPAC Name[3,3,3-trifluoro-2-[(1-methyl-2-phenylindol-6-yl)oxymethyl]propyl] prop-2-enoate
SMILESC=CC(=O)OCC(COc1ccc2cc(-c3ccccc3)n(C)c2c1)C(F)(F)F
InChIInChI=1S/C22H20F3NO3/c1-3-21(27)29-14-17(22(23,24)25)13-28-18-10-9-16-11-19(26(2)20(16)12-18)15-7-5-4-6-8-15/h3-12,17H,1,13-14H2,2H3
InChIKeyXRHLGTKADIDLBF-UHFFFAOYSA-N
XLogP5.13
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.40
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4,5-dihydroxy-6-(1-methyl-2-phenylindol-6-yl)oxyhexyl] prop-2-enoate
CID 154601572
[4,4-difluoro-7-[4-(1-methylindol-2-yl)phenoxy]heptyl] prop-2-enoate
CID 146391181
[2,2,3,3,4,4-hexafluoro-5-(1-methyl-2-phenylindol-6-yl)oxypentyl] acetate
CID 146391315
[4-(1-methylindol-2-yl)phenoxy]methyl prop-2-enoate
CID 153303390
[3-[[1,1-difluoro-3-(1-methyl-2-phenylindol-6-yl)oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylpropanoate
CID 155265535
[3,3,3-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxymethyl]propyl] prop-2-enoate
CID 146391037
[2-[[2-(2,6-diethyl-3-pyridinyl)-1-benzofuran-6-yl]oxymethyl]-3,3,3-trifluoropropyl] prop-2-enoate
CID 146390865
(2-hydroxy-3-naphthalen-2-yloxypropyl) prop-2-enoate
CID 58021551
[2-methyl-3-[(2-phenyl-1-benzothiophen-6-yl)oxy]propyl] prop-2-enoate
CID 157229196
3-(2-oxo-3-phenyl-1-propan-2-ylquinolin-7-yl)oxypropyl prop-2-enoate
CID 134596988
[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxymethyl]propyl] prop-2-enoate
CID 146391058
[3-[2-(4-ethylphenyl)-1-propan-2-ylindol-6-yl]oxy-2,2-dimethylpropyl] prop-2-enoate
CID 158932710

Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-2-[(1-methyl-2-phenylindol-6-yl)oxymethyl]propyl] prop-2-enoate?
The IUPAC name of [3,3,3-trifluoro-2-[(1-methyl-2-phenylindol-6-yl)oxymethyl]propyl] prop-2-enoate (CID 146391415) is [3,3,3-trifluoro-2-[(1-methyl-2-phenylindol-6-yl)oxymethyl]propyl] prop-2-enoate.
What is the SMILES notation for [3,3,3-trifluoro-2-[(1-methyl-2-phenylindol-6-yl)oxymethyl]propyl] prop-2-enoate?
The canonical SMILES for [3,3,3-trifluoro-2-[(1-methyl-2-phenylindol-6-yl)oxymethyl]propyl] prop-2-enoate is C=CC(=O)OCC(COc1ccc2cc(-c3ccccc3)n(C)c2c1)C(F)(F)F.
What is the InChIKey of [3,3,3-trifluoro-2-[(1-methyl-2-phenylindol-6-yl)oxymethyl]propyl] prop-2-enoate?
The InChIKey is XRHLGTKADIDLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO3/c1-3-21(27)29-14-17(22(23,24)25)13-28-18-10-9-16-11-19(26(2)20(16)12-18)15-7-5-4-6-8-15/h3-12,17H,1,13-14H2,2H3.
What are the key properties of [3,3,3-trifluoro-2-[(1-methyl-2-phenylindol-6-yl)oxymethyl]propyl] prop-2-enoate?
[3,3,3-trifluoro-2-[(1-methyl-2-phenylindol-6-yl)oxymethyl]propyl] prop-2-enoate has a molecular weight of 403.40 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,3-trifluoro-2-[(1-methyl-2-phenylindol-6-yl)oxymethyl]propyl] prop-2-enoate is sourced from PubChem (CID 146391415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).