3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one

C21H17NO5 — CID 2939973

IUPAC3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)C(O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21
InChIInChI=1S/C21H17NO5/c1-2-9-22-16-6-4-3-5-15(16)21(25,20(22)24)13-17(23)14-7-8-18-19(12-14)27-11-10-26-18/h1,3-8,12,25H,9-11,13H2
InChIKeyTXTYEXPCVRJNQY-UHFFFAOYSA-N
MW363.37 g/mol
LogP1.90
Rot. Bonds4

About 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one (PubChem CID 2939973) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
PubChem CID2939973
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)C(O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21
InChIInChI=1S/C21H17NO5/c1-2-9-22-16-6-4-3-5-15(16)21(25,20(22)24)13-17(23)14-7-8-18-19(12-14)27-11-10-26-18/h1,3-8,12,25H,9-11,13H2
InChIKeyTXTYEXPCVRJNQY-UHFFFAOYSA-N
XLogP1.90
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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]-3-hydroxy-1-prop-2-ynylindol-2-one?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one (CID 2939973) is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one is C#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]-3-hydroxy-1-prop-2-ynylindol-2-one?
The InChIKey is TXTYEXPCVRJNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5/c1-2-9-22-16-6-4-3-5-15(16)21(25,20(22)24)13-17(23)14-7-8-18-19(12-14)27-11-10-26-18/h1,3-8,12,25H,9-11,13H2.
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one?
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one has a molecular weight of 363.37 g/mol, XLogP of 1.90, 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]-3-hydroxy-1-prop-2-ynylindol-2-one is sourced from PubChem (CID 2939973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).