3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(2-methylprop-2-enyl)indol-2-one

C22H21NO5 — CID 2977413

IUPAC3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(2-methylprop-2-enyl)indol-2-one
SMILESC=C(C)CN1C(=O)C(O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21
InChIInChI=1S/C22H21NO5/c1-14(2)13-23-17-6-4-3-5-16(17)22(26,21(23)25)12-18(24)15-7-8-19-20(11-15)28-10-9-27-19/h3-8,11,26H,1,9-10,12-13H2,2H3
InChIKeyZEHIERPRNLXUDX-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.84
Rot. Bonds5

About 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(2-methylprop-2-enyl)indol-2-one

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(2-methylprop-2-enyl)indol-2-one (PubChem CID 2977413) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(2-methylprop-2-enyl)indol-2-one.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(2-methylprop-2-enyl)indol-2-one
PubChem CID2977413
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(2-methylprop-2-enyl)indol-2-one
SMILESC=C(C)CN1C(=O)C(O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21
InChIInChI=1S/C22H21NO5/c1-14(2)13-23-17-6-4-3-5-16(17)22(26,21(23)25)12-18(24)15-7-8-19-20(11-15)28-10-9-27-19/h3-8,11,26H,1,9-10,12-13H2,2H3
InChIKeyZEHIERPRNLXUDX-UHFFFAOYSA-N
XLogP2.84
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(prop-2-yn-1-yl)-1,3-dihydro-2H-indol-2-one
CID 2939973
4-{3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-1-yl}butanenitrile
CID 2945676
(3,4-Diethoxyphenyl)-(2,3-dihydroindol-1-yl)methanone
CID 776356
1-(2,3-Dihydro-1,4-benzodioxin-3-ylmethyl)-5-methoxyindole-2,3-dione
CID 17583883
1-(2,3-Dihydro-1,4-benzodioxin-3-ylmethyl)-5-ethoxyindole-2,3-dione
CID 17584476
ethyl {3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2-oxo-2,3-dihydro-1H-indol-1-yl}acetate
CID 667132
3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-propyl-1,3-dihydro-2H-indol-2-one
CID 2940121
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-5-methyl-1,3-dihydro-2H-indol-2-one
CID 2950464
3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)-1,3-dihydro-2H-indol-2-one
CID 3798162
1-(1,3-Benzodioxol-5-ylmethyl)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-2-indolone
CID 646082
3-hydroxy-3-(5-methoxy-1-oxo-2,3-dihydro-1H-inden-2-yl)-1-methyl-1,3-dihydro-2H-indol-2-one
CID 2863500
3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(prop-2-yn-1-yl)-1,3-dihydro-2H-indol-2-one
CID 2909007

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(2-methylprop-2-enyl)indol-2-one?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(2-methylprop-2-enyl)indol-2-one (CID 2977413) is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(2-methylprop-2-enyl)indol-2-one.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(2-methylprop-2-enyl)indol-2-one?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(2-methylprop-2-enyl)indol-2-one is C=C(C)CN1C(=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-(2-methylprop-2-enyl)indol-2-one?
The InChIKey is ZEHIERPRNLXUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-14(2)13-23-17-6-4-3-5-16(17)22(26,21(23)25)12-18(24)15-7-8-19-20(11-15)28-10-9-27-19/h3-8,11,26H,1,9-10,12-13H2,2H3.
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(2-methylprop-2-enyl)indol-2-one?
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(2-methylprop-2-enyl)indol-2-one has a molecular weight of 379.41 g/mol, XLogP of 2.84, 5 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-(2-methylprop-2-enyl)indol-2-one is sourced from PubChem (CID 2977413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).