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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Related Compounds

3Hoi-BA-01
CID 5902454
3-[4-(1,3-benzodioxol-5-yl)-2-oxo-3-butenyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one
CID 5733994
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
3-(Benzo[d][1,3]dioxol-5-yl)-1-(2-cyclopropylethyl)-3-hydroxyindolin-2-one
CID 12004377
[(1S,2R)-2-(aminomethyl)-1-(1,3-benzodioxol-5-yl)cyclopropyl]-(2,3-dihydroindol-1-yl)methanone
CID 44449589

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).