3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(3-methylbutyl)indol-2-one

C20H21NO4 — CID 54581615

IUPAC3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(3-methylbutyl)indol-2-one
SMILESCC(C)CCN1C(=O)C(O)(c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C20H21NO4/c1-13(2)9-10-21-16-6-4-3-5-15(16)20(23,19(21)22)14-7-8-17-18(11-14)25-12-24-17/h3-8,11,13,23H,9-10,12H2,1-2H3
InChIKeyFRUGMWWHKCFJHC-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.04
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(3-methylbutyl)indol-2-one

3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(3-methylbutyl)indol-2-one (PubChem CID 54581615) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(3-methylbutyl)indol-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(3-methylbutyl)indol-2-one
PubChem CID54581615
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(3-methylbutyl)indol-2-one
SMILESCC(C)CCN1C(=O)C(O)(c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C20H21NO4/c1-13(2)9-10-21-16-6-4-3-5-15(16)20(23,19(21)22)14-7-8-17-18(11-14)25-12-24-17/h3-8,11,13,23H,9-10,12H2,1-2H3
InChIKeyFRUGMWWHKCFJHC-UHFFFAOYSA-N
XLogP3.04
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.04
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)-3-hydroxy-1-(3-methylbutyl)indol-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(3-methylbutyl)indol-2-one (CID 54581615) is 3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(3-methylbutyl)indol-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(3-methylbutyl)indol-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(3-methylbutyl)indol-2-one is CC(C)CCN1C(=O)C(O)(c2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(3-methylbutyl)indol-2-one?
The InChIKey is FRUGMWWHKCFJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-13(2)9-10-21-16-6-4-3-5-15(16)20(23,19(21)22)14-7-8-17-18(11-14)25-12-24-17/h3-8,11,13,23H,9-10,12H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(3-methylbutyl)indol-2-one?
3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(3-methylbutyl)indol-2-one has a molecular weight of 339.39 g/mol, XLogP of 3.04, 4 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)-3-hydroxy-1-(3-methylbutyl)indol-2-one is sourced from PubChem (CID 54581615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).