3-(1,3-benzodioxol-5-yl)-1-(cyclobutylmethyl)-3-hydroxyindol-2-one

C20H19NO4 — CID 12004357

IUPAC3-(1,3-benzodioxol-5-yl)-1-(cyclobutylmethyl)-3-hydroxyindol-2-one
SMILESO=C1N(CC2CCC2)c2ccccc2C1(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H19NO4/c22-19-20(23,14-8-9-17-18(10-14)25-12-24-17)15-6-1-2-7-16(15)21(19)11-13-4-3-5-13/h1-2,6-10,13,23H,3-5,11-12H2
InChIKeyAWSGSVPLIUMCFG-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.80
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-1-(cyclobutylmethyl)-3-hydroxyindol-2-one

3-(1,3-benzodioxol-5-yl)-1-(cyclobutylmethyl)-3-hydroxyindol-2-one (PubChem CID 12004357) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-(cyclobutylmethyl)-3-hydroxyindol-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-(cyclobutylmethyl)-3-hydroxyindol-2-one
PubChem CID12004357
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-(cyclobutylmethyl)-3-hydroxyindol-2-one
SMILESO=C1N(CC2CCC2)c2ccccc2C1(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H19NO4/c22-19-20(23,14-8-9-17-18(10-14)25-12-24-17)15-6-1-2-7-16(15)21(19)11-13-4-3-5-13/h1-2,6-10,13,23H,3-5,11-12H2
InChIKeyAWSGSVPLIUMCFG-UHFFFAOYSA-N
XLogP2.80
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(cyclobutylmethyl)-3-hydroxyindol-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(cyclobutylmethyl)-3-hydroxyindol-2-one (CID 12004357) is 3-(1,3-benzodioxol-5-yl)-1-(cyclobutylmethyl)-3-hydroxyindol-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-(cyclobutylmethyl)-3-hydroxyindol-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-(cyclobutylmethyl)-3-hydroxyindol-2-one is O=C1N(CC2CCC2)c2ccccc2C1(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-(cyclobutylmethyl)-3-hydroxyindol-2-one?
The InChIKey is AWSGSVPLIUMCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c22-19-20(23,14-8-9-17-18(10-14)25-12-24-17)15-6-1-2-7-16(15)21(19)11-13-4-3-5-13/h1-2,6-10,13,23H,3-5,11-12H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-(cyclobutylmethyl)-3-hydroxyindol-2-one?
3-(1,3-benzodioxol-5-yl)-1-(cyclobutylmethyl)-3-hydroxyindol-2-one has a molecular weight of 337.38 g/mol, XLogP of 2.80, 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-(cyclobutylmethyl)-3-hydroxyindol-2-one is sourced from PubChem (CID 12004357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).