(3E)-3-[1-(1,2-dimethylindol-3-yl)-2,2,2-trifluoroethylidene]-4-propan-2-ylideneoxolane-2,5-dione

C19H16F3NO3 — CID 11405818

IUPAC(3E)-3-[1-(1,2-dimethylindol-3-yl)-2,2,2-trifluoroethylidene]-4-propan-2-ylideneoxolane-2,5-dione
SMILESCC(C)=C1C(=O)OC(=O)/C1=C(\c1c(C)n(C)c2ccccc12)C(F)(F)F
InChIInChI=1S/C19H16F3NO3/c1-9(2)13-15(18(25)26-17(13)24)16(19(20,21)22)14-10(3)23(4)12-8-6-5-7-11(12)14/h5-8H,1-4H3/b16-15+
InChIKeyZIMWHTGSJJTJIG-FOCLMDBBSA-N
MW363.34 g/mol
LogP4.22
Rot. Bonds1

About (3E)-3-[1-(1,2-dimethylindol-3-yl)-2,2,2-trifluoroethylidene]-4-propan-2-ylideneoxolane-2,5-dione

(3E)-3-[1-(1,2-dimethylindol-3-yl)-2,2,2-trifluoroethylidene]-4-propan-2-ylideneoxolane-2,5-dione (PubChem CID 11405818) has the molecular formula C19H16F3NO3 and a molecular weight of 363.34 g/mol. Its IUPAC name is (3E)-3-[1-(1,2-dimethylindol-3-yl)-2,2,2-trifluoroethylidene]-4-propan-2-ylideneoxolane-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[1-(1,2-dimethylindol-3-yl)-2,2,2-trifluoroethylidene]-4-propan-2-ylideneoxolane-2,5-dione
PubChem CID11405818
Molecular FormulaC19H16F3NO3
Molecular Weight363.34 g/mol
Exact Mass363.11
IUPAC Name(3E)-3-[1-(1,2-dimethylindol-3-yl)-2,2,2-trifluoroethylidene]-4-propan-2-ylideneoxolane-2,5-dione
SMILESCC(C)=C1C(=O)OC(=O)/C1=C(\c1c(C)n(C)c2ccccc12)C(F)(F)F
InChIInChI=1S/C19H16F3NO3/c1-9(2)13-15(18(25)26-17(13)24)16(19(20,21)22)14-10(3)23(4)12-8-6-5-7-11(12)14/h5-8H,1-4H3/b16-15+
InChIKeyZIMWHTGSJJTJIG-FOCLMDBBSA-N
XLogP4.22
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[1-(1,2-dimethylindol-3-yl)-2,2,2-trifluoroethylidene]-4-propan-2-ylideneoxolane-2,5-dione?
The IUPAC name of (3E)-3-[1-(1,2-dimethylindol-3-yl)-2,2,2-trifluoroethylidene]-4-propan-2-ylideneoxolane-2,5-dione (CID 11405818) is (3E)-3-[1-(1,2-dimethylindol-3-yl)-2,2,2-trifluoroethylidene]-4-propan-2-ylideneoxolane-2,5-dione.
What is the SMILES notation for (3E)-3-[1-(1,2-dimethylindol-3-yl)-2,2,2-trifluoroethylidene]-4-propan-2-ylideneoxolane-2,5-dione?
The canonical SMILES for (3E)-3-[1-(1,2-dimethylindol-3-yl)-2,2,2-trifluoroethylidene]-4-propan-2-ylideneoxolane-2,5-dione is CC(C)=C1C(=O)OC(=O)/C1=C(\c1c(C)n(C)c2ccccc12)C(F)(F)F.
What is the InChIKey of (3E)-3-[1-(1,2-dimethylindol-3-yl)-2,2,2-trifluoroethylidene]-4-propan-2-ylideneoxolane-2,5-dione?
The InChIKey is ZIMWHTGSJJTJIG-FOCLMDBBSA-N. The full InChI is InChI=1S/C19H16F3NO3/c1-9(2)13-15(18(25)26-17(13)24)16(19(20,21)22)14-10(3)23(4)12-8-6-5-7-11(12)14/h5-8H,1-4H3/b16-15+.
What are the key properties of (3E)-3-[1-(1,2-dimethylindol-3-yl)-2,2,2-trifluoroethylidene]-4-propan-2-ylideneoxolane-2,5-dione?
(3E)-3-[1-(1,2-dimethylindol-3-yl)-2,2,2-trifluoroethylidene]-4-propan-2-ylideneoxolane-2,5-dione has a molecular weight of 363.34 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[1-(1,2-dimethylindol-3-yl)-2,2,2-trifluoroethylidene]-4-propan-2-ylideneoxolane-2,5-dione is sourced from PubChem (CID 11405818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).