3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one

C20H19NO5 — CID 3152132

IUPAC3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
SMILESCCN1C(=O)C(O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21
InChIInChI=1S/C20H19NO5/c1-2-21-15-6-4-3-5-14(15)20(24,19(21)23)12-16(22)13-7-8-17-18(11-13)26-10-9-25-17/h3-8,11,24H,2,9-10,12H2,1H3
InChIKeyLJBZQMMJNUHJOW-UHFFFAOYSA-N
MW353.37 g/mol
LogP2.28
Rot. Bonds4

About 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one (PubChem CID 3152132) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
PubChem CID3152132
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
SMILESCCN1C(=O)C(O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21
InChIInChI=1S/C20H19NO5/c1-2-21-15-6-4-3-5-14(15)20(24,19(21)23)12-16(22)13-7-8-17-18(11-13)26-10-9-25-17/h3-8,11,24H,2,9-10,12H2,1H3
InChIKeyLJBZQMMJNUHJOW-UHFFFAOYSA-N
XLogP2.28
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one (CID 3152132) is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one is CCN1C(=O)C(O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one?
The InChIKey is LJBZQMMJNUHJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c1-2-21-15-6-4-3-5-14(15)20(24,19(21)23)12-16(22)13-7-8-17-18(11-13)26-10-9-25-17/h3-8,11,24H,2,9-10,12H2,1H3.
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one?
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one has a molecular weight of 353.37 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one is sourced from PubChem (CID 3152132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).