ethyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate

C12H12FNO3 — CID 135043371

IUPACethyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate
SMILESCCOC(=O)C1(F)C(=O)N(C)c2ccccc21
InChIInChI=1S/C12H12FNO3/c1-3-17-11(16)12(13)8-6-4-5-7-9(8)14(2)10(12)15/h4-7H,3H2,1-2H3
InChIKeyLVWFOJUKMXGOCI-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.39
Rot. Bonds2

About ethyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate

ethyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate (PubChem CID 135043371) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is ethyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate
PubChem CID135043371
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Nameethyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate
SMILESCCOC(=O)C1(F)C(=O)N(C)c2ccccc21
InChIInChI=1S/C12H12FNO3/c1-3-17-11(16)12(13)8-6-4-5-7-9(8)14(2)10(12)15/h4-7H,3H2,1-2H3
InChIKeyLVWFOJUKMXGOCI-UHFFFAOYSA-N
XLogP1.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-fluoro-5-methoxy-1-methyl-2-oxoindole-3-carboxylate
CID 162342797
ethyl 1,3-dimethyl-2-methylideneindole-3-carboxylate
CID 22486115
ethyl 3-fluoro-2-oxo-1H-indole-3-carboxylate
CID 11195429
ethyl (3R)-1-methyl-2-oxo-3-(2-oxo-1,2-diphenylethyl)indole-3-carboxylate
CID 102434104
ethyl 3-(1,3-dimethyl-2-oxoindol-3-yl)prop-2-ynoate
CID 134966925
ethyl (2'S,3S)-1-methyl-2-oxospiro[indole-3,3'-oxirane]-2'-carboxylate
CID 102223024
diethyl (2R)-1',5-dimethyl-2'-oxospiro[1H-indole-2,3'-indole]-3,3-dicarboxylate
CID 122403714
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
methyl (3S)-3-[(3S)-3-methoxycarbonyl-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindole-3-carboxylate
CID 122219444
ethyl 1,3,5-trimethyl-2-oxoindole-3-carboxylate
CID 56945773
ethyl (3S)-3-[(3S)-1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-methyl-2-oxoindole-3-carboxylate
CID 102340599
ethyl 1-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-8-carboxylate;hydrochloride
CID 157064125

Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate?
The IUPAC name of ethyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate (CID 135043371) is ethyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate.
What is the SMILES notation for ethyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate?
The canonical SMILES for ethyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate is CCOC(=O)C1(F)C(=O)N(C)c2ccccc21.
What is the InChIKey of ethyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate?
The InChIKey is LVWFOJUKMXGOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3/c1-3-17-11(16)12(13)8-6-4-5-7-9(8)14(2)10(12)15/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate?
ethyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate has a molecular weight of 237.23 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate is sourced from PubChem (CID 135043371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).