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

C18H15NO5 — CID 2918172

IUPAC3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
SMILESCN1C(=O)C(O)(CC(=O)c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C18H15NO5/c1-19-13-5-3-2-4-12(13)18(22,17(19)21)9-14(20)11-6-7-15-16(8-11)24-10-23-15/h2-8,22H,9-10H2,1H3
InChIKeyORZBJNBCIDLGNT-UHFFFAOYSA-N
MW325.32 g/mol
LogP1.85
Rot. Bonds3

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

3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one (PubChem CID 2918172) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
PubChem CID2918172
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
SMILESCN1C(=O)C(O)(CC(=O)c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C18H15NO5/c1-19-13-5-3-2-4-12(13)18(22,17(19)21)9-14(20)11-6-7-15-16(8-11)24-10-23-15/h2-8,22H,9-10H2,1H3
InChIKeyORZBJNBCIDLGNT-UHFFFAOYSA-N
XLogP1.85
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-methylindol-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-1-methylindol-2-one?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one (CID 2918172) is 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one is CN1C(=O)C(O)(CC(=O)c2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one?
The InChIKey is ORZBJNBCIDLGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/c1-19-13-5-3-2-4-12(13)18(22,17(19)21)9-14(20)11-6-7-15-16(8-11)24-10-23-15/h2-8,22H,9-10H2,1H3.
What are the key properties of 3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one?
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one has a molecular weight of 325.32 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 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-1-methylindol-2-one is sourced from PubChem (CID 2918172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).