(3S)-5-fluoro-3-hydroxy-3-(nitromethyl)-1H-indol-2-one

C9H7FN2O4 — CID 129396744

IUPAC(3S)-5-fluoro-3-hydroxy-3-(nitromethyl)-1H-indol-2-one
SMILESO=C1Nc2ccc(F)cc2[C@]1(O)C[N+](=O)[O-]
InChIInChI=1S/C9H7FN2O4/c10-5-1-2-7-6(3-5)9(14,4-12(15)16)8(13)11-7/h1-3,14H,4H2,(H,11,13)/t9-/m1/s1
InChIKeyATZKPUNSLWUSGJ-SECBINFHSA-N
MW226.16 g/mol
LogP0.24
Rot. Bonds2

About (3S)-5-fluoro-3-hydroxy-3-(nitromethyl)-1H-indol-2-one

(3S)-5-fluoro-3-hydroxy-3-(nitromethyl)-1H-indol-2-one (PubChem CID 129396744) has the molecular formula C9H7FN2O4 and a molecular weight of 226.16 g/mol. Its IUPAC name is (3S)-5-fluoro-3-hydroxy-3-(nitromethyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-5-fluoro-3-hydroxy-3-(nitromethyl)-1H-indol-2-one
PubChem CID129396744
Molecular FormulaC9H7FN2O4
Molecular Weight226.16 g/mol
Exact Mass226.04
IUPAC Name(3S)-5-fluoro-3-hydroxy-3-(nitromethyl)-1H-indol-2-one
SMILESO=C1Nc2ccc(F)cc2[C@]1(O)C[N+](=O)[O-]
InChIInChI=1S/C9H7FN2O4/c10-5-1-2-7-6(3-5)9(14,4-12(15)16)8(13)11-7/h1-3,14H,4H2,(H,11,13)/t9-/m1/s1
InChIKeyATZKPUNSLWUSGJ-SECBINFHSA-N
XLogP0.24
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.16
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-5-nitro-3-(nitromethyl)-1H-indol-2-one
CID 72709585
(3R)-5-fluoro-3-hydroxy-3-[2-(4-nitrophenyl)-2-oxoethyl]-1H-indol-2-one
CID 92502316
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-(3,3-dimethoxy-2-oxopropyl)-5-fluoro-3-hydroxy-1H-indol-2-one
CID 102435621
(3S)-3-[2-[5-(4-chlorophenyl)furan-2-yl]-2-oxoethyl]-5-fluoro-3-hydroxy-1H-indol-2-one
CID 92733862
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
5-fluoro-2',3'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 58482281
5-fluoro-3,3-dimethoxy-1H-indol-2-one
CID 162744174
(3R)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-5-fluoro-3-hydroxy-1H-indol-2-one
CID 92726677
3-[(2,4-difluorophenyl)methyl]-3-hydroxy-1H-indol-2-one
CID 83034401

Frequently Asked Questions

What is the IUPAC name of (3S)-5-fluoro-3-hydroxy-3-(nitromethyl)-1H-indol-2-one?
The IUPAC name of (3S)-5-fluoro-3-hydroxy-3-(nitromethyl)-1H-indol-2-one (CID 129396744) is (3S)-5-fluoro-3-hydroxy-3-(nitromethyl)-1H-indol-2-one.
What is the SMILES notation for (3S)-5-fluoro-3-hydroxy-3-(nitromethyl)-1H-indol-2-one?
The canonical SMILES for (3S)-5-fluoro-3-hydroxy-3-(nitromethyl)-1H-indol-2-one is O=C1Nc2ccc(F)cc2[C@]1(O)C[N+](=O)[O-].
What is the InChIKey of (3S)-5-fluoro-3-hydroxy-3-(nitromethyl)-1H-indol-2-one?
The InChIKey is ATZKPUNSLWUSGJ-SECBINFHSA-N. The full InChI is InChI=1S/C9H7FN2O4/c10-5-1-2-7-6(3-5)9(14,4-12(15)16)8(13)11-7/h1-3,14H,4H2,(H,11,13)/t9-/m1/s1.
What are the key properties of (3S)-5-fluoro-3-hydroxy-3-(nitromethyl)-1H-indol-2-one?
(3S)-5-fluoro-3-hydroxy-3-(nitromethyl)-1H-indol-2-one has a molecular weight of 226.16 g/mol, XLogP of 0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-fluoro-3-hydroxy-3-(nitromethyl)-1H-indol-2-one is sourced from PubChem (CID 129396744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).