(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)prop-2-en-1-one

C20H19NO5S — CID 89239024

IUPAC(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)prop-2-en-1-one
SMILESCS(=O)(=O)N1CCc2cc(C(=O)/C=C/c3ccc4c(c3)OCCO4)ccc21
InChIInChI=1S/C20H19NO5S/c1-27(23,24)21-9-8-15-13-16(4-5-17(15)21)18(22)6-2-14-3-7-19-20(12-14)26-11-10-25-19/h2-7,12-13H,8-11H2,1H3/b6-2+
InChIKeyXSRVSOVSZYCUCV-QHHAFSJGSA-N
MW385.44 g/mol
LogP2.68
Rot. Bonds4

About (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)prop-2-en-1-one

(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)prop-2-en-1-one (PubChem CID 89239024) has the molecular formula C20H19NO5S and a molecular weight of 385.44 g/mol. Its IUPAC name is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)prop-2-en-1-one
PubChem CID89239024
Molecular FormulaC20H19NO5S
Molecular Weight385.44 g/mol
Exact Mass385.10
IUPAC Name(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)prop-2-en-1-one
SMILESCS(=O)(=O)N1CCc2cc(C(=O)/C=C/c3ccc4c(c3)OCCO4)ccc21
InChIInChI=1S/C20H19NO5S/c1-27(23,24)21-9-8-15-13-16(4-5-17(15)21)18(22)6-2-14-3-7-19-20(12-14)26-11-10-25-19/h2-7,12-13H,8-11H2,1H3/b6-2+
InChIKeyXSRVSOVSZYCUCV-QHHAFSJGSA-N
XLogP2.68
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)prop-2-en-1-one (CID 89239024) is (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)prop-2-en-1-one is CS(=O)(=O)N1CCc2cc(C(=O)/C=C/c3ccc4c(c3)OCCO4)ccc21.
What is the InChIKey of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)prop-2-en-1-one?
The InChIKey is XSRVSOVSZYCUCV-QHHAFSJGSA-N. The full InChI is InChI=1S/C20H19NO5S/c1-27(23,24)21-9-8-15-13-16(4-5-17(15)21)18(22)6-2-14-3-7-19-20(12-14)26-11-10-25-19/h2-7,12-13H,8-11H2,1H3/b6-2+.
What are the key properties of (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)prop-2-en-1-one?
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)prop-2-en-1-one has a molecular weight of 385.44 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(1-methylsulfonyl-2,3-dihydroindol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 89239024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).