methyl 3-fluoro-2-oxo-1-propylindole-3-carboxylate

C13H14FNO3 — CID 134962865

IUPACmethyl 3-fluoro-2-oxo-1-propylindole-3-carboxylate
SMILESCCCN1C(=O)C(F)(C(=O)OC)c2ccccc21
InChIInChI=1S/C13H14FNO3/c1-3-8-15-10-7-5-4-6-9(10)13(14,11(15)16)12(17)18-2/h4-7H,3,8H2,1-2H3
InChIKeyBAQWIAYMGMQBFJ-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.78
Rot. Bonds3

About methyl 3-fluoro-2-oxo-1-propylindole-3-carboxylate

methyl 3-fluoro-2-oxo-1-propylindole-3-carboxylate (PubChem CID 134962865) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is methyl 3-fluoro-2-oxo-1-propylindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-2-oxo-1-propylindole-3-carboxylate
PubChem CID134962865
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Namemethyl 3-fluoro-2-oxo-1-propylindole-3-carboxylate
SMILESCCCN1C(=O)C(F)(C(=O)OC)c2ccccc21
InChIInChI=1S/C13H14FNO3/c1-3-8-15-10-7-5-4-6-9(10)13(14,11(15)16)12(17)18-2/h4-7H,3,8H2,1-2H3
InChIKeyBAQWIAYMGMQBFJ-UHFFFAOYSA-N
XLogP1.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.78
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-2-oxo-1-propylindole-3-carboxylate?
The IUPAC name of methyl 3-fluoro-2-oxo-1-propylindole-3-carboxylate (CID 134962865) is methyl 3-fluoro-2-oxo-1-propylindole-3-carboxylate.
What is the SMILES notation for methyl 3-fluoro-2-oxo-1-propylindole-3-carboxylate?
The canonical SMILES for methyl 3-fluoro-2-oxo-1-propylindole-3-carboxylate is CCCN1C(=O)C(F)(C(=O)OC)c2ccccc21.
What is the InChIKey of methyl 3-fluoro-2-oxo-1-propylindole-3-carboxylate?
The InChIKey is BAQWIAYMGMQBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-3-8-15-10-7-5-4-6-9(10)13(14,11(15)16)12(17)18-2/h4-7H,3,8H2,1-2H3.
What are the key properties of methyl 3-fluoro-2-oxo-1-propylindole-3-carboxylate?
methyl 3-fluoro-2-oxo-1-propylindole-3-carboxylate has a molecular weight of 251.26 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-2-oxo-1-propylindole-3-carboxylate is sourced from PubChem (CID 134962865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).