(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-butyl-3-hydroxyindol-2-one

C21H21NO5 — CID 7281165

IUPAC(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-butyl-3-hydroxyindol-2-one
SMILESCCCCN1C(=O)[C@@](O)(CC(=O)c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C21H21NO5/c1-2-3-10-22-16-7-5-4-6-15(16)21(25,20(22)24)12-17(23)14-8-9-18-19(11-14)27-13-26-18/h4-9,11,25H,2-3,10,12-13H2,1H3/t21-/m1/s1
InChIKeyFVMOHJRNBNZFAO-OAQYLSRUSA-N
MW367.40 g/mol
LogP3.02
Rot. Bonds6

About (3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-butyl-3-hydroxyindol-2-one

(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-butyl-3-hydroxyindol-2-one (PubChem CID 7281165) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is (3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-butyl-3-hydroxyindol-2-one.

Molecular Properties

Compound Name(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-butyl-3-hydroxyindol-2-one
PubChem CID7281165
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-butyl-3-hydroxyindol-2-one
SMILESCCCCN1C(=O)[C@@](O)(CC(=O)c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C21H21NO5/c1-2-3-10-22-16-7-5-4-6-15(16)21(25,20(22)24)12-17(23)14-8-9-18-19(11-14)27-13-26-18/h4-9,11,25H,2-3,10,12-13H2,1H3/t21-/m1/s1
InChIKeyFVMOHJRNBNZFAO-OAQYLSRUSA-N
XLogP3.02
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 3696835
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenoxyethyl)indol-2-one
CID 17131930
(3S)-5-bromo-1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40873835
(3S)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]indol-2-one
CID 95244804
(3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-butyl-3-hydroxyindol-2-one
CID 92953538
(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 42558789
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(piperidin-1-ylmethyl)indol-2-one
CID 17078154
(3S)-1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 7281128
(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 1287714
(3S)-1-butyl-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 2056627
(3S)-1-butyl-3-hydroxy-3-[2-oxo-2-(4-pyrrol-1-ylphenyl)ethyl]indol-2-one
CID 7106059
1-butyl-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 18888241

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-butyl-3-hydroxyindol-2-one?
The IUPAC name of (3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-butyl-3-hydroxyindol-2-one (CID 7281165) is (3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-butyl-3-hydroxyindol-2-one.
What is the SMILES notation for (3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-butyl-3-hydroxyindol-2-one?
The canonical SMILES for (3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-butyl-3-hydroxyindol-2-one is CCCCN1C(=O)[C@@](O)(CC(=O)c2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of (3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-butyl-3-hydroxyindol-2-one?
The InChIKey is FVMOHJRNBNZFAO-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H21NO5/c1-2-3-10-22-16-7-5-4-6-15(16)21(25,20(22)24)12-17(23)14-8-9-18-19(11-14)27-13-26-18/h4-9,11,25H,2-3,10,12-13H2,1H3/t21-/m1/s1.
What are the key properties of (3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-butyl-3-hydroxyindol-2-one?
(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-butyl-3-hydroxyindol-2-one has a molecular weight of 367.40 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-butyl-3-hydroxyindol-2-one is sourced from PubChem (CID 7281165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).