methyl 6-fluoro-3-oxo-2-prop-2-enyl-1H-indole-2-carboxylate

C13H12FNO3 — CID 142664213

IUPACmethyl 6-fluoro-3-oxo-2-prop-2-enyl-1H-indole-2-carboxylate
SMILESC=CCC1(C(=O)OC)Nc2cc(F)ccc2C1=O
InChIInChI=1S/C13H12FNO3/c1-3-6-13(12(17)18-2)11(16)9-5-4-8(14)7-10(9)15-13/h3-5,7,15H,1,6H2,2H3
InChIKeyABOXYHUAGBCBIP-UHFFFAOYSA-N
MW249.24 g/mol
LogP1.92
Rot. Bonds3

About methyl 6-fluoro-3-oxo-2-prop-2-enyl-1H-indole-2-carboxylate

methyl 6-fluoro-3-oxo-2-prop-2-enyl-1H-indole-2-carboxylate (PubChem CID 142664213) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is methyl 6-fluoro-3-oxo-2-prop-2-enyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-3-oxo-2-prop-2-enyl-1H-indole-2-carboxylate
PubChem CID142664213
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Namemethyl 6-fluoro-3-oxo-2-prop-2-enyl-1H-indole-2-carboxylate
SMILESC=CCC1(C(=O)OC)Nc2cc(F)ccc2C1=O
InChIInChI=1S/C13H12FNO3/c1-3-6-13(12(17)18-2)11(16)9-5-4-8(14)7-10(9)15-13/h3-5,7,15H,1,6H2,2H3
InChIKeyABOXYHUAGBCBIP-UHFFFAOYSA-N
XLogP1.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-5-fluoro-2-prop-2-enyl-1H-indol-3-one
CID 177460445
methyl 2-fluoro-9-hydroxyfluorene-9-carboxylate
CID 14579585
methyl 6-bromo-2-[2-(4-fluorophenyl)-1H-indol-3-yl]-3-oxo-1H-indole-2-carboxylate
CID 139554536
methyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 110220624
7-fluoro-N-methyl-2-oxo-N-[(4-prop-2-enoxyphenyl)methyl]-3,4-dihydro-1H-quinoline-4-carboxamide
CID 46577762
methyl N-[3-[6-fluoro-1-[2-(methylamino)ethyl]-3-oxo-2H-isoindol-1-yl]propyl]carbamate
CID 66704575
2-[(7-fluoro-3-methyl-4-oxo-1,2-dihydroquinolin-3-yl)sulfinyl]acetic acid
CID 23438868
methyl 2-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 177400727
methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate
CID 175867995
6-fluoro-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 66985431
methyl 6-fluoro-3-methyl-2,4-dihydro-1H-isoquinoline-3-carboxylate
CID 68549388
methyl 2-ethenyl-6-methoxy-1-methyl-3-oxoindole-2-carboxylate
CID 167424362

Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-3-oxo-2-prop-2-enyl-1H-indole-2-carboxylate?
The IUPAC name of methyl 6-fluoro-3-oxo-2-prop-2-enyl-1H-indole-2-carboxylate (CID 142664213) is methyl 6-fluoro-3-oxo-2-prop-2-enyl-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 6-fluoro-3-oxo-2-prop-2-enyl-1H-indole-2-carboxylate?
The canonical SMILES for methyl 6-fluoro-3-oxo-2-prop-2-enyl-1H-indole-2-carboxylate is C=CCC1(C(=O)OC)Nc2cc(F)ccc2C1=O.
What is the InChIKey of methyl 6-fluoro-3-oxo-2-prop-2-enyl-1H-indole-2-carboxylate?
The InChIKey is ABOXYHUAGBCBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-3-6-13(12(17)18-2)11(16)9-5-4-8(14)7-10(9)15-13/h3-5,7,15H,1,6H2,2H3.
What are the key properties of methyl 6-fluoro-3-oxo-2-prop-2-enyl-1H-indole-2-carboxylate?
methyl 6-fluoro-3-oxo-2-prop-2-enyl-1H-indole-2-carboxylate has a molecular weight of 249.24 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-3-oxo-2-prop-2-enyl-1H-indole-2-carboxylate is sourced from PubChem (CID 142664213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).