3-(1,3-benzodioxol-5-yl)-7-fluoro-3-hydroxy-1-pentylindol-2-one

C20H20FNO4 — CID 12004358

IUPAC3-(1,3-benzodioxol-5-yl)-7-fluoro-3-hydroxy-1-pentylindol-2-one
SMILESCCCCCN1C(=O)C(O)(c2ccc3c(c2)OCO3)c2cccc(F)c21
InChIInChI=1S/C20H20FNO4/c1-2-3-4-10-22-18-14(6-5-7-15(18)21)20(24,19(22)23)13-8-9-16-17(11-13)26-12-25-16/h5-9,11,24H,2-4,10,12H2,1H3
InChIKeyPIENEKJVBVMGKP-UHFFFAOYSA-N
MW357.38 g/mol
LogP3.33
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-7-fluoro-3-hydroxy-1-pentylindol-2-one

3-(1,3-benzodioxol-5-yl)-7-fluoro-3-hydroxy-1-pentylindol-2-one (PubChem CID 12004358) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-7-fluoro-3-hydroxy-1-pentylindol-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-7-fluoro-3-hydroxy-1-pentylindol-2-one
PubChem CID12004358
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-7-fluoro-3-hydroxy-1-pentylindol-2-one
SMILESCCCCCN1C(=O)C(O)(c2ccc3c(c2)OCO3)c2cccc(F)c21
InChIInChI=1S/C20H20FNO4/c1-2-3-4-10-22-18-14(6-5-7-15(18)21)20(24,19(22)23)13-8-9-16-17(11-13)26-12-25-16/h5-9,11,24H,2-4,10,12H2,1H3
InChIKeyPIENEKJVBVMGKP-UHFFFAOYSA-N
XLogP3.33
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-yl)-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 12004190
3-(1,3-benzodioxol-5-yl)-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one
CID 58872481
(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-butyl-3-hydroxyindol-2-one
CID 7281165
3-bromo-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-pentylindol-2-one
CID 69108773
(7R)-1'-pentylspiro[6H-cyclopenta[f][1,3]benzodioxole-7,3'-indole]-2',5-dione
CID 166449110
2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-butylacetamide
CID 7691962
5-(1,3-benzodioxol-5-yl)-5-methyl-3-propylimidazolidine-2,4-dione
CID 17396815
4'-(4-fluorophenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66642016
2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-ethylacetamide
CID 40931059
4'-(3-chloro-4-fluorophenyl)-1'-pentylspiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66642143
(3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-butyl-3-hydroxyindol-2-one
CID 92953538
3-(1,3-benzodioxol-5-yl)-1-[(4-chlorophenyl)methyl]-3-hydroxy-5-phenylindol-2-one
CID 12004244

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-7-fluoro-3-hydroxy-1-pentylindol-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-7-fluoro-3-hydroxy-1-pentylindol-2-one (CID 12004358) is 3-(1,3-benzodioxol-5-yl)-7-fluoro-3-hydroxy-1-pentylindol-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-7-fluoro-3-hydroxy-1-pentylindol-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-7-fluoro-3-hydroxy-1-pentylindol-2-one is CCCCCN1C(=O)C(O)(c2ccc3c(c2)OCO3)c2cccc(F)c21.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-7-fluoro-3-hydroxy-1-pentylindol-2-one?
The InChIKey is PIENEKJVBVMGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO4/c1-2-3-4-10-22-18-14(6-5-7-15(18)21)20(24,19(22)23)13-8-9-16-17(11-13)26-12-25-16/h5-9,11,24H,2-4,10,12H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-7-fluoro-3-hydroxy-1-pentylindol-2-one?
3-(1,3-benzodioxol-5-yl)-7-fluoro-3-hydroxy-1-pentylindol-2-one has a molecular weight of 357.38 g/mol, XLogP of 3.33, 5 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)-7-fluoro-3-hydroxy-1-pentylindol-2-one is sourced from PubChem (CID 12004358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).