3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one

C21H19NO5 — CID 2927534

IUPAC3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)C(O)(CC(=O)c2cc(OC)ccc2OC)c2ccccc21
InChIInChI=1S/C21H19NO5/c1-4-11-22-17-8-6-5-7-16(17)21(25,20(22)24)13-18(23)15-12-14(26-2)9-10-19(15)27-3/h1,5-10,12,25H,11,13H2,2-3H3
InChIKeyJZCNRYLYFYXPFX-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.14
Rot. Bonds6

About 3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one

3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one (PubChem CID 2927534) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is 3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one.

Molecular Properties

Compound Name3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
PubChem CID2927534
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
SMILESC#CCN1C(=O)C(O)(CC(=O)c2cc(OC)ccc2OC)c2ccccc21
InChIInChI=1S/C21H19NO5/c1-4-11-22-17-8-6-5-7-16(17)21(25,20(22)24)13-18(23)15-12-14(26-2)9-10-19(15)27-3/h1,5-10,12,25H,11,13H2,2-3H3
InChIKeyJZCNRYLYFYXPFX-UHFFFAOYSA-N
XLogP2.14
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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
3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-1-ethyl-3-hydroxy-1,3-dihydro-2H-indol-2-one
CID 2955658
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-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-1-(2-phenylethyl)-1,3-dihydro-2H-indol-2-one
CID 3147814
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
3-[2-(2,4-Dimethyl-3-furanyl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)-2-indolone
CID 2956238
1-Butyl-3-[2-(2,4-dimethylfuran-3-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2992754
3-[(E)-4-(furan-2-yl)-2-oxobut-3-enyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 5737987
2-{3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxo-2,3-dihydro-1H-indol-1-yl}acetamide
CID 4316451
3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(2-methylbenzyl)-1,3-dihydro-2H-indol-2-one
CID 3152121

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one?
The IUPAC name of 3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one (CID 2927534) is 3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one.
What is the SMILES notation for 3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one?
The canonical SMILES for 3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one is C#CCN1C(=O)C(O)(CC(=O)c2cc(OC)ccc2OC)c2ccccc21.
What is the InChIKey of 3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one?
The InChIKey is JZCNRYLYFYXPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-4-11-22-17-8-6-5-7-16(17)21(25,20(22)24)13-18(23)15-12-14(26-2)9-10-19(15)27-3/h1,5-10,12,25H,11,13H2,2-3H3.
What are the key properties of 3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one?
3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one has a molecular weight of 365.39 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one is sourced from PubChem (CID 2927534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).