methyl 3-fluoro-1-(2-hydroxyethyl)-2-oxoindole-3-carboxylate

C12H12FNO4 — CID 164676719

IUPACmethyl 3-fluoro-1-(2-hydroxyethyl)-2-oxoindole-3-carboxylate
SMILESCOC(=O)C1(F)C(=O)N(CCO)c2ccccc21
InChIInChI=1S/C12H12FNO4/c1-18-11(17)12(13)8-4-2-3-5-9(8)14(6-7-15)10(12)16/h2-5,15H,6-7H2,1H3
InChIKeyNQINJEXQFAUQPO-UHFFFAOYSA-N
MW253.23 g/mol
LogP0.36
Rot. Bonds3

About methyl 3-fluoro-1-(2-hydroxyethyl)-2-oxoindole-3-carboxylate

methyl 3-fluoro-1-(2-hydroxyethyl)-2-oxoindole-3-carboxylate (PubChem CID 164676719) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is methyl 3-fluoro-1-(2-hydroxyethyl)-2-oxoindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-1-(2-hydroxyethyl)-2-oxoindole-3-carboxylate
PubChem CID164676719
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Namemethyl 3-fluoro-1-(2-hydroxyethyl)-2-oxoindole-3-carboxylate
SMILESCOC(=O)C1(F)C(=O)N(CCO)c2ccccc21
InChIInChI=1S/C12H12FNO4/c1-18-11(17)12(13)8-4-2-3-5-9(8)14(6-7-15)10(12)16/h2-5,15H,6-7H2,1H3
InChIKeyNQINJEXQFAUQPO-UHFFFAOYSA-N
XLogP0.36
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-1-(2-hydroxyethyl)-2-oxoindole-3-carboxylate?
The IUPAC name of methyl 3-fluoro-1-(2-hydroxyethyl)-2-oxoindole-3-carboxylate (CID 164676719) is methyl 3-fluoro-1-(2-hydroxyethyl)-2-oxoindole-3-carboxylate.
What is the SMILES notation for methyl 3-fluoro-1-(2-hydroxyethyl)-2-oxoindole-3-carboxylate?
The canonical SMILES for methyl 3-fluoro-1-(2-hydroxyethyl)-2-oxoindole-3-carboxylate is COC(=O)C1(F)C(=O)N(CCO)c2ccccc21.
What is the InChIKey of methyl 3-fluoro-1-(2-hydroxyethyl)-2-oxoindole-3-carboxylate?
The InChIKey is NQINJEXQFAUQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4/c1-18-11(17)12(13)8-4-2-3-5-9(8)14(6-7-15)10(12)16/h2-5,15H,6-7H2,1H3.
What are the key properties of methyl 3-fluoro-1-(2-hydroxyethyl)-2-oxoindole-3-carboxylate?
methyl 3-fluoro-1-(2-hydroxyethyl)-2-oxoindole-3-carboxylate has a molecular weight of 253.23 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-1-(2-hydroxyethyl)-2-oxoindole-3-carboxylate is sourced from PubChem (CID 164676719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).