2-tert-butyl-2-methyl-5-[(1-prop-2-enylindol-3-yl)methylidene]-1,3-dioxane-4,6-dione

C21H23NO4 — CID 1341204

IUPAC2-tert-butyl-2-methyl-5-[(1-prop-2-enylindol-3-yl)methylidene]-1,3-dioxane-4,6-dione
SMILESC=CCn1cc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)c2ccccc21
InChIInChI=1S/C21H23NO4/c1-6-11-22-13-14(15-9-7-8-10-17(15)22)12-16-18(23)25-21(5,20(2,3)4)26-19(16)24/h6-10,12-13H,1,11H2,2-5H3/b16-12-
InChIKeyADYGUJJOFNRFFF-VBKFSLOCSA-N
MW353.42 g/mol
LogP4.07
Rot. Bonds3

About 2-tert-butyl-2-methyl-5-[(1-prop-2-enylindol-3-yl)methylidene]-1,3-dioxane-4,6-dione

2-tert-butyl-2-methyl-5-[(1-prop-2-enylindol-3-yl)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 1341204) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-tert-butyl-2-methyl-5-[(1-prop-2-enylindol-3-yl)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-tert-butyl-2-methyl-5-[(1-prop-2-enylindol-3-yl)methylidene]-1,3-dioxane-4,6-dione
PubChem CID1341204
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name2-tert-butyl-2-methyl-5-[(1-prop-2-enylindol-3-yl)methylidene]-1,3-dioxane-4,6-dione
SMILESC=CCn1cc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)c2ccccc21
InChIInChI=1S/C21H23NO4/c1-6-11-22-13-14(15-9-7-8-10-17(15)22)12-16-18(23)25-21(5,20(2,3)4)26-19(16)24/h6-10,12-13H,1,11H2,2-5H3/b16-12-
InChIKeyADYGUJJOFNRFFF-VBKFSLOCSA-N
XLogP4.07
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-methyl-5-[(1-prop-2-enylindol-3-yl)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2-tert-butyl-2-methyl-5-[(1-prop-2-enylindol-3-yl)methylidene]-1,3-dioxane-4,6-dione (CID 1341204) is 2-tert-butyl-2-methyl-5-[(1-prop-2-enylindol-3-yl)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-tert-butyl-2-methyl-5-[(1-prop-2-enylindol-3-yl)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-tert-butyl-2-methyl-5-[(1-prop-2-enylindol-3-yl)methylidene]-1,3-dioxane-4,6-dione is C=CCn1cc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)c2ccccc21.
What is the InChIKey of 2-tert-butyl-2-methyl-5-[(1-prop-2-enylindol-3-yl)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is ADYGUJJOFNRFFF-VBKFSLOCSA-N. The full InChI is InChI=1S/C21H23NO4/c1-6-11-22-13-14(15-9-7-8-10-17(15)22)12-16-18(23)25-21(5,20(2,3)4)26-19(16)24/h6-10,12-13H,1,11H2,2-5H3/b16-12-.
What are the key properties of 2-tert-butyl-2-methyl-5-[(1-prop-2-enylindol-3-yl)methylidene]-1,3-dioxane-4,6-dione?
2-tert-butyl-2-methyl-5-[(1-prop-2-enylindol-3-yl)methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 353.42 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-methyl-5-[(1-prop-2-enylindol-3-yl)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 1341204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).