3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(4,4,4-trifluorobutyl)indol-2-one

C19H16F3NO4 — CID 12004354

IUPAC3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(4,4,4-trifluorobutyl)indol-2-one
SMILESO=C1N(CCCC(F)(F)F)c2ccccc2C1(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16F3NO4/c20-18(21,22)8-3-9-23-14-5-2-1-4-13(14)19(25,17(23)24)12-6-7-15-16(10-12)27-11-26-15/h1-2,4-7,10,25H,3,8-9,11H2
InChIKeyHSQLLHOPQIDVOL-UHFFFAOYSA-N
MW379.33 g/mol
LogP3.34
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(4,4,4-trifluorobutyl)indol-2-one

3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(4,4,4-trifluorobutyl)indol-2-one (PubChem CID 12004354) has the molecular formula C19H16F3NO4 and a molecular weight of 379.33 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(4,4,4-trifluorobutyl)indol-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(4,4,4-trifluorobutyl)indol-2-one
PubChem CID12004354
Molecular FormulaC19H16F3NO4
Molecular Weight379.33 g/mol
Exact Mass379.10
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(4,4,4-trifluorobutyl)indol-2-one
SMILESO=C1N(CCCC(F)(F)F)c2ccccc2C1(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16F3NO4/c20-18(21,22)8-3-9-23-14-5-2-1-4-13(14)19(25,17(23)24)12-6-7-15-16(10-12)27-11-26-15/h1-2,4-7,10,25H,3,8-9,11H2
InChIKeyHSQLLHOPQIDVOL-UHFFFAOYSA-N
XLogP3.34
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 53.34
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-(4,4,4-trifluorobutyl)indol-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(4,4,4-trifluorobutyl)indol-2-one (CID 12004354) is 3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(4,4,4-trifluorobutyl)indol-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(4,4,4-trifluorobutyl)indol-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(4,4,4-trifluorobutyl)indol-2-one is O=C1N(CCCC(F)(F)F)c2ccccc2C1(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(4,4,4-trifluorobutyl)indol-2-one?
The InChIKey is HSQLLHOPQIDVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO4/c20-18(21,22)8-3-9-23-14-5-2-1-4-13(14)19(25,17(23)24)12-6-7-15-16(10-12)27-11-26-15/h1-2,4-7,10,25H,3,8-9,11H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(4,4,4-trifluorobutyl)indol-2-one?
3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(4,4,4-trifluorobutyl)indol-2-one has a molecular weight of 379.33 g/mol, XLogP of 3.34, 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-(4,4,4-trifluorobutyl)indol-2-one is sourced from PubChem (CID 12004354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).