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

C20H19NO4 — CID 12004377

IUPAC3-(1,3-benzodioxol-5-yl)-1-(2-cyclopropylethyl)-3-hydroxyindol-2-one
SMILESO=C1N(CCC2CC2)c2ccccc2C1(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H19NO4/c22-19-20(23,14-7-8-17-18(11-14)25-12-24-17)15-3-1-2-4-16(15)21(19)10-9-13-5-6-13/h1-4,7-8,11,13,23H,5-6,9-10,12H2
InChIKeyQLHOPVVXZWBSDY-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.80
Rot. Bonds4

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

3-(1,3-benzodioxol-5-yl)-1-(2-cyclopropylethyl)-3-hydroxyindol-2-one (PubChem CID 12004377) 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-(2-cyclopropylethyl)-3-hydroxyindol-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-(2-cyclopropylethyl)-3-hydroxyindol-2-one
PubChem CID12004377
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-(2-cyclopropylethyl)-3-hydroxyindol-2-one
SMILESO=C1N(CCC2CC2)c2ccccc2C1(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H19NO4/c22-19-20(23,14-7-8-17-18(11-14)25-12-24-17)15-3-1-2-4-16(15)21(19)10-9-13-5-6-13/h1-4,7-8,11,13,23H,5-6,9-10,12H2
InChIKeyQLHOPVVXZWBSDY-UHFFFAOYSA-N
XLogP2.80
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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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Related Compounds

3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-propyl-1,3-dihydro-2H-indol-2-one
CID 2940121
1''-Pentyl-6,7-dihydrospiro[indeno[5,6-d][1,3]dioxole-5,3''-indolin]-2''-one
CID 11998203
3-(Benzo[d][1,3]dioxol-5-yl)-1-(3,4-difluorobenzyl)-3-hydroxyindolin-2-one
CID 12004191
3-(Benzo[d][1,3]dioxol-5-yl)-3-hydroxy-1-pentylindolin-2-one
CID 12004337
3-(Benzo[d][1,3]dioxol-5-yl)-1-(cyclopropylmethyl)-3-hydroxyindolin-2-one
CID 12004352
3-(Benzo[d][1,3]dioxol-5-yl)-3-hydroxy-1-(4,4,4-trifluorobutyl)indolin-2-one
CID 12004354
3-(Benzo[d][1,3]dioxol-5-yl)-1-(cyclobutylmethyl)-3-hydroxyindolin-2-one
CID 12004357
3-(Benzo[d][1,3]dioxol-5-yl)-1-hexyl-3-hydroxyindolin-2-one
CID 12004359
[(1S,2R)-2-(aminomethyl)-1-(1,3-benzodioxol-5-yl)cyclopropyl]-(2,3-dihydroindol-1-yl)methanone
CID 44449589
3-(Benzo[d][1,3]dioxol-5-yl)-1-(4-chlorobenzyl)-3-hydroxyindolin-2-one
CID 54580606
3-(Benzo[d][1,3]dioxol-5-yl)-3-hydroxy-1-isopentylindolin-2-one
CID 54581615
3-(Benzo[d][1,3]dioxol-5-yl)-1-(cyclohexylmethyl)-3-hydroxyindolin-2-one
CID 54581652

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(2-cyclopropylethyl)-3-hydroxyindol-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(2-cyclopropylethyl)-3-hydroxyindol-2-one (CID 12004377) is 3-(1,3-benzodioxol-5-yl)-1-(2-cyclopropylethyl)-3-hydroxyindol-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-(2-cyclopropylethyl)-3-hydroxyindol-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-(2-cyclopropylethyl)-3-hydroxyindol-2-one is O=C1N(CCC2CC2)c2ccccc2C1(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-(2-cyclopropylethyl)-3-hydroxyindol-2-one?
The InChIKey is QLHOPVVXZWBSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c22-19-20(23,14-7-8-17-18(11-14)25-12-24-17)15-3-1-2-4-16(15)21(19)10-9-13-5-6-13/h1-4,7-8,11,13,23H,5-6,9-10,12H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-(2-cyclopropylethyl)-3-hydroxyindol-2-one?
3-(1,3-benzodioxol-5-yl)-1-(2-cyclopropylethyl)-3-hydroxyindol-2-one has a molecular weight of 337.38 g/mol, XLogP of 2.80, 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)-1-(2-cyclopropylethyl)-3-hydroxyindol-2-one is sourced from PubChem (CID 12004377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).