(3R)-3-(3,3-dimethoxy-2-oxopropyl)-5-fluoro-3-hydroxy-1H-indol-2-one

C13H14FNO5 — CID 102435621

IUPAC(3R)-3-(3,3-dimethoxy-2-oxopropyl)-5-fluoro-3-hydroxy-1H-indol-2-one
SMILESCOC(OC)C(=O)C[C@]1(O)C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C13H14FNO5/c1-19-11(20-2)10(16)6-13(18)8-5-7(14)3-4-9(8)15-12(13)17/h3-5,11,18H,6H2,1-2H3,(H,15,17)/t13-/m1/s1
InChIKeyXXHXTFULSPWLIP-CYBMUJFWSA-N
MW283.25 g/mol
LogP0.54
Rot. Bonds5

About (3R)-3-(3,3-dimethoxy-2-oxopropyl)-5-fluoro-3-hydroxy-1H-indol-2-one

(3R)-3-(3,3-dimethoxy-2-oxopropyl)-5-fluoro-3-hydroxy-1H-indol-2-one (PubChem CID 102435621) has the molecular formula C13H14FNO5 and a molecular weight of 283.25 g/mol. Its IUPAC name is (3R)-3-(3,3-dimethoxy-2-oxopropyl)-5-fluoro-3-hydroxy-1H-indol-2-one.

Molecular Properties

Compound Name(3R)-3-(3,3-dimethoxy-2-oxopropyl)-5-fluoro-3-hydroxy-1H-indol-2-one
PubChem CID102435621
Molecular FormulaC13H14FNO5
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name(3R)-3-(3,3-dimethoxy-2-oxopropyl)-5-fluoro-3-hydroxy-1H-indol-2-one
SMILESCOC(OC)C(=O)C[C@]1(O)C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C13H14FNO5/c1-19-11(20-2)10(16)6-13(18)8-5-7(14)3-4-9(8)15-12(13)17/h3-5,11,18H,6H2,1-2H3,(H,15,17)/t13-/m1/s1
InChIKeyXXHXTFULSPWLIP-CYBMUJFWSA-N
XLogP0.54
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-3-hydroxy-3-phenacyl-1H-indol-2-one
CID 2944765
(3R)-5-fluoro-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one
CID 1425817
(3R)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-5-fluoro-3-hydroxy-1H-indol-2-one
CID 92726677
3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-fluoro-3-hydroxy-1H-indol-2-one
CID 2965858
(3R)-5-fluoro-3-hydroxy-3-(2-naphthalen-1-yl-2-oxoethyl)-1H-indol-2-one
CID 7693260
(3S)-5-fluoro-3-hydroxy-3-(nitromethyl)-1H-indol-2-one
CID 129396744
(3R)-5-fluoro-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indol-2-one
CID 92502316
(3S)-3-[2-[5-(4-chlorophenyl)furan-2-yl]-2-oxoethyl]-5-fluoro-3-hydroxy-1H-indol-2-one
CID 92733862
5-fluoro-3,3-dimethoxy-1H-indol-2-one
CID 162744174
3-(2,5-difluorophenyl)-1,1-dimethoxypropan-2-one
CID 79493020
(3S)-5-bromo-3-hydroxy-3-(2-oxopropyl)-1H-indol-2-one
CID 752249
N-[4-[2-(5-fluoro-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]phenyl]benzenesulfonamide
CID 171390330

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,3-dimethoxy-2-oxopropyl)-5-fluoro-3-hydroxy-1H-indol-2-one?
The IUPAC name of (3R)-3-(3,3-dimethoxy-2-oxopropyl)-5-fluoro-3-hydroxy-1H-indol-2-one (CID 102435621) is (3R)-3-(3,3-dimethoxy-2-oxopropyl)-5-fluoro-3-hydroxy-1H-indol-2-one.
What is the SMILES notation for (3R)-3-(3,3-dimethoxy-2-oxopropyl)-5-fluoro-3-hydroxy-1H-indol-2-one?
The canonical SMILES for (3R)-3-(3,3-dimethoxy-2-oxopropyl)-5-fluoro-3-hydroxy-1H-indol-2-one is COC(OC)C(=O)C[C@]1(O)C(=O)Nc2ccc(F)cc21.
What is the InChIKey of (3R)-3-(3,3-dimethoxy-2-oxopropyl)-5-fluoro-3-hydroxy-1H-indol-2-one?
The InChIKey is XXHXTFULSPWLIP-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H14FNO5/c1-19-11(20-2)10(16)6-13(18)8-5-7(14)3-4-9(8)15-12(13)17/h3-5,11,18H,6H2,1-2H3,(H,15,17)/t13-/m1/s1.
What are the key properties of (3R)-3-(3,3-dimethoxy-2-oxopropyl)-5-fluoro-3-hydroxy-1H-indol-2-one?
(3R)-3-(3,3-dimethoxy-2-oxopropyl)-5-fluoro-3-hydroxy-1H-indol-2-one has a molecular weight of 283.25 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,3-dimethoxy-2-oxopropyl)-5-fluoro-3-hydroxy-1H-indol-2-one is sourced from PubChem (CID 102435621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).