3-(1,3-benzodioxol-5-yl)-1-[(3,4-difluorophenyl)methyl]-3-hydroxyindol-2-one

C22H15F2NO4 — CID 12004191

IUPAC3-(1,3-benzodioxol-5-yl)-1-[(3,4-difluorophenyl)methyl]-3-hydroxyindol-2-one
SMILESO=C1N(Cc2ccc(F)c(F)c2)c2ccccc2C1(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H15F2NO4/c23-16-7-5-13(9-17(16)24)11-25-18-4-2-1-3-15(18)22(27,21(25)26)14-6-8-19-20(10-14)29-12-28-19/h1-10,27H,11-12H2
InChIKeyWAPTXLDVFGSBRU-UHFFFAOYSA-N
MW395.36 g/mol
LogP3.48
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-1-[(3,4-difluorophenyl)methyl]-3-hydroxyindol-2-one

3-(1,3-benzodioxol-5-yl)-1-[(3,4-difluorophenyl)methyl]-3-hydroxyindol-2-one (PubChem CID 12004191) has the molecular formula C22H15F2NO4 and a molecular weight of 395.36 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[(3,4-difluorophenyl)methyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[(3,4-difluorophenyl)methyl]-3-hydroxyindol-2-one
PubChem CID12004191
Molecular FormulaC22H15F2NO4
Molecular Weight395.36 g/mol
Exact Mass395.10
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[(3,4-difluorophenyl)methyl]-3-hydroxyindol-2-one
SMILESO=C1N(Cc2ccc(F)c(F)c2)c2ccccc2C1(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H15F2NO4/c23-16-7-5-13(9-17(16)24)11-25-18-4-2-1-3-15(18)22(27,21(25)26)14-6-8-19-20(10-14)29-12-28-19/h1-10,27H,11-12H2
InChIKeyWAPTXLDVFGSBRU-UHFFFAOYSA-N
XLogP3.48
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(1,3-benzodioxol-5-yl)-1-[(3,4-difluorophenyl)methyl]-3-hydroxyindol-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-(1,3-benzodioxol-5-yl)-1-[(3,4-difluorophenyl)methyl]-3-hydroxyindol-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(3,4-difluorophenyl)methyl]-3-hydroxyindol-2-one (CID 12004191) is 3-(1,3-benzodioxol-5-yl)-1-[(3,4-difluorophenyl)methyl]-3-hydroxyindol-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[(3,4-difluorophenyl)methyl]-3-hydroxyindol-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[(3,4-difluorophenyl)methyl]-3-hydroxyindol-2-one is O=C1N(Cc2ccc(F)c(F)c2)c2ccccc2C1(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[(3,4-difluorophenyl)methyl]-3-hydroxyindol-2-one?
The InChIKey is WAPTXLDVFGSBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2NO4/c23-16-7-5-13(9-17(16)24)11-25-18-4-2-1-3-15(18)22(27,21(25)26)14-6-8-19-20(10-14)29-12-28-19/h1-10,27H,11-12H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[(3,4-difluorophenyl)methyl]-3-hydroxyindol-2-one?
3-(1,3-benzodioxol-5-yl)-1-[(3,4-difluorophenyl)methyl]-3-hydroxyindol-2-one has a molecular weight of 395.36 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[(3,4-difluorophenyl)methyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 12004191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).