diethyl 2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioate

C17H20FNO4 — CID 25140359

IUPACdiethyl 2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(Cc1c[nH]c2ccc(F)cc12)C(=O)OCC
InChIInChI=1S/C17H20FNO4/c1-4-22-15(20)17(3,16(21)23-5-2)9-11-10-19-14-7-6-12(18)8-13(11)14/h6-8,10,19H,4-5,9H2,1-3H3
InChIKeyFSNDQZVYTALTBJ-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.98
Rot. Bonds6

About diethyl 2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioate

diethyl 2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioate (PubChem CID 25140359) has the molecular formula C17H20FNO4 and a molecular weight of 321.35 g/mol. Its IUPAC name is diethyl 2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioate
PubChem CID25140359
Molecular FormulaC17H20FNO4
Molecular Weight321.35 g/mol
Exact Mass321.14
IUPAC Namediethyl 2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(Cc1c[nH]c2ccc(F)cc12)C(=O)OCC
InChIInChI=1S/C17H20FNO4/c1-4-22-15(20)17(3,16(21)23-5-2)9-11-10-19-14-7-6-12(18)8-13(11)14/h6-8,10,19H,4-5,9H2,1-3H3
InChIKeyFSNDQZVYTALTBJ-UHFFFAOYSA-N
XLogP2.98
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.98
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 diethyl 2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioate?
The IUPAC name of diethyl 2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioate (CID 25140359) is diethyl 2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioate?
The canonical SMILES for diethyl 2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioate is CCOC(=O)C(C)(Cc1c[nH]c2ccc(F)cc12)C(=O)OCC.
What is the InChIKey of diethyl 2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioate?
The InChIKey is FSNDQZVYTALTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO4/c1-4-22-15(20)17(3,16(21)23-5-2)9-11-10-19-14-7-6-12(18)8-13(11)14/h6-8,10,19H,4-5,9H2,1-3H3.
What are the key properties of diethyl 2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioate?
diethyl 2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioate has a molecular weight of 321.35 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(5-fluoro-1H-indol-3-yl)methyl]-2-methylpropanedioate is sourced from PubChem (CID 25140359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).