(3S)-5-fluoro-1-methyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione

C13H10FNO3 — CID 135038910

IUPAC(3S)-5-fluoro-1-methyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione
SMILESC=C1C(=O)OC[C@@]12C(=O)N(C)c1ccc(F)cc12
InChIInChI=1S/C13H10FNO3/c1-7-11(16)18-6-13(7)9-5-8(14)3-4-10(9)15(2)12(13)17/h3-5H,1,6H2,2H3/t13-/m1/s1
InChIKeyCYLSTAFLGRMSMG-CYBMUJFWSA-N
MW247.22 g/mol
LogP1.15
Rot. Bonds

About (3S)-5-fluoro-1-methyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione

(3S)-5-fluoro-1-methyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione (PubChem CID 135038910) has the molecular formula C13H10FNO3 and a molecular weight of 247.22 g/mol. Its IUPAC name is (3S)-5-fluoro-1-methyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione.

Molecular Properties

Compound Name(3S)-5-fluoro-1-methyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione
PubChem CID135038910
Molecular FormulaC13H10FNO3
Molecular Weight247.22 g/mol
Exact Mass247.06
IUPAC Name(3S)-5-fluoro-1-methyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione
SMILESC=C1C(=O)OC[C@@]12C(=O)N(C)c1ccc(F)cc12
InChIInChI=1S/C13H10FNO3/c1-7-11(16)18-6-13(7)9-5-8(14)3-4-10(9)15(2)12(13)17/h3-5H,1,6H2,2H3/t13-/m1/s1
InChIKeyCYLSTAFLGRMSMG-CYBMUJFWSA-N
XLogP1.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (1S,2S,3S,4R)-1'-methyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate
CID 127048745
ethyl (1S,2R,3R,4R)-1'-methyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate
CID 127050948
[1-Methyl-2-oxo-3-(2,2,2-trifluoroethyl)indol-3-yl]methyl acetate
CID 102499449
3H-Indole-3,3-diacetic acid, 1,2-dihydro-1-methyl-2-oxo-, diethyl ester
CID 244860
methyl (3aS,4R,6aS)-5'-fluoro-1'-methyl-1,2',3-trioxo-2-phenylspiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate
CID 57407613
methyl (3aS,4R,6aS)-7'-fluoro-1'-methyl-1,2',3-trioxo-2-phenylspiro[3a,6a-dihydrocyclopenta[c]pyrrole-4,3'-indole]-5-carboxylate
CID 57408762
[(3S)-1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)indol-3-yl]methyl acetate
CID 102219059
Methyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate
CID 132502466
Ethyl 3-(1,3-dimethyl-2-oxoindolin-3-yl)-2-fluoropropanoate
CID 134817691
ethyl (Z)-3-bromo-2-(5-fluoro-3-hydroxy-1-methyl-2-oxoindol-3-yl)prop-2-enoate
CID 134853325
methyl (2S,3S)-4-formyl-1'-methyl-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate
CID 134948779
Methyl 3-fluoro-2-oxo-1-propylindole-3-carboxylate
CID 134962865

Frequently Asked Questions

What is the IUPAC name of (3S)-5-fluoro-1-methyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione?
The IUPAC name of (3S)-5-fluoro-1-methyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione (CID 135038910) is (3S)-5-fluoro-1-methyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione.
What is the SMILES notation for (3S)-5-fluoro-1-methyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione?
The canonical SMILES for (3S)-5-fluoro-1-methyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione is C=C1C(=O)OC[C@@]12C(=O)N(C)c1ccc(F)cc12.
What is the InChIKey of (3S)-5-fluoro-1-methyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione?
The InChIKey is CYLSTAFLGRMSMG-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H10FNO3/c1-7-11(16)18-6-13(7)9-5-8(14)3-4-10(9)15(2)12(13)17/h3-5H,1,6H2,2H3/t13-/m1/s1.
What are the key properties of (3S)-5-fluoro-1-methyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione?
(3S)-5-fluoro-1-methyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione has a molecular weight of 247.22 g/mol, XLogP of 1.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-fluoro-1-methyl-3'-methylidenespiro[indole-3,4'-oxolane]-2,2'-dione is sourced from PubChem (CID 135038910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).