3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one

C17H13NO5 — CID 2914937

IUPAC3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
SMILESO=C(CC1(O)C(=O)Nc2ccccc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H13NO5/c19-13(10-5-6-14-15(7-10)23-9-22-14)8-17(21)11-3-1-2-4-12(11)18-16(17)20/h1-7,21H,8-9H2,(H,18,20)
InChIKeyKUJFUVKZMMYNDO-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.83
Rot. Bonds3

About 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one

3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one (PubChem CID 2914937) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
PubChem CID2914937
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
SMILESO=C(CC1(O)C(=O)Nc2ccccc21)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H13NO5/c19-13(10-5-6-14-15(7-10)23-9-22-14)8-17(21)11-3-1-2-4-12(11)18-16(17)20/h1-7,21H,8-9H2,(H,18,20)
InChIKeyKUJFUVKZMMYNDO-UHFFFAOYSA-N
XLogP1.83
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one (CID 2914937) is 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one is O=C(CC1(O)C(=O)Nc2ccccc21)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one?
The InChIKey is KUJFUVKZMMYNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c19-13(10-5-6-14-15(7-10)23-9-22-14)8-17(21)11-3-1-2-4-12(11)18-16(17)20/h1-7,21H,8-9H2,(H,18,20).
What are the key properties of 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one?
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one has a molecular weight of 311.29 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one is sourced from PubChem (CID 2914937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).