(E)-1-(1,3-benzodioxol-5-yl)-3-[3-(2,2,2-trifluoroacetyl)-1H-indol-7-yl]prop-2-en-1-one

C20H12F3NO4 — CID 176549908

IUPAC(E)-1-(1,3-benzodioxol-5-yl)-3-[3-(2,2,2-trifluoroacetyl)-1H-indol-7-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc2c(C(=O)C(F)(F)F)c[nH]c12)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H12F3NO4/c21-20(22,23)19(26)14-9-24-18-11(2-1-3-13(14)18)4-6-15(25)12-5-7-16-17(8-12)28-10-27-16/h1-9,24H,10H2/b6-4+
InChIKeyWSVYLBUDQWNELF-GQCTYLIASA-N
MW387.31 g/mol
LogP4.54
Rot. Bonds4

About (E)-1-(1,3-benzodioxol-5-yl)-3-[3-(2,2,2-trifluoroacetyl)-1H-indol-7-yl]prop-2-en-1-one

(E)-1-(1,3-benzodioxol-5-yl)-3-[3-(2,2,2-trifluoroacetyl)-1H-indol-7-yl]prop-2-en-1-one (PubChem CID 176549908) has the molecular formula C20H12F3NO4 and a molecular weight of 387.31 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-3-[3-(2,2,2-trifluoroacetyl)-1H-indol-7-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)-3-[3-(2,2,2-trifluoroacetyl)-1H-indol-7-yl]prop-2-en-1-one
PubChem CID176549908
Molecular FormulaC20H12F3NO4
Molecular Weight387.31 g/mol
Exact Mass387.07
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-3-[3-(2,2,2-trifluoroacetyl)-1H-indol-7-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc2c(C(=O)C(F)(F)F)c[nH]c12)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H12F3NO4/c21-20(22,23)19(26)14-9-24-18-11(2-1-3-13(14)18)4-6-15(25)12-5-7-16-17(8-12)28-10-27-16/h1-9,24H,10H2/b6-4+
InChIKeyWSVYLBUDQWNELF-GQCTYLIASA-N
XLogP4.54
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-[3-(2,2,2-trifluoroacetyl)-1H-indol-7-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-[3-(2,2,2-trifluoroacetyl)-1H-indol-7-yl]prop-2-en-1-one (CID 176549908) is (E)-1-(1,3-benzodioxol-5-yl)-3-[3-(2,2,2-trifluoroacetyl)-1H-indol-7-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-3-[3-(2,2,2-trifluoroacetyl)-1H-indol-7-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-3-[3-(2,2,2-trifluoroacetyl)-1H-indol-7-yl]prop-2-en-1-one is O=C(/C=C/c1cccc2c(C(=O)C(F)(F)F)c[nH]c12)c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-3-[3-(2,2,2-trifluoroacetyl)-1H-indol-7-yl]prop-2-en-1-one?
The InChIKey is WSVYLBUDQWNELF-GQCTYLIASA-N. The full InChI is InChI=1S/C20H12F3NO4/c21-20(22,23)19(26)14-9-24-18-11(2-1-3-13(14)18)4-6-15(25)12-5-7-16-17(8-12)28-10-27-16/h1-9,24H,10H2/b6-4+.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-3-[3-(2,2,2-trifluoroacetyl)-1H-indol-7-yl]prop-2-en-1-one?
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-(2,2,2-trifluoroacetyl)-1H-indol-7-yl]prop-2-en-1-one has a molecular weight of 387.31 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzodioxol-5-yl)-3-[3-(2,2,2-trifluoroacetyl)-1H-indol-7-yl]prop-2-en-1-one is sourced from PubChem (CID 176549908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).