dimethyl 2-[5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxo-1H-indol-3-yl]propanedioate

C20H18ClFN2O6 — CID 67087705

IUPACdimethyl 2-[5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxo-1H-indol-3-yl]propanedioate
SMILESCCOc1ncccc1C1(C(C(=O)OC)C(=O)OC)C(=O)Nc2cc(F)c(Cl)cc21
InChIInChI=1S/C20H18ClFN2O6/c1-4-30-16-10(6-5-7-23-16)20(15(17(25)28-2)18(26)29-3)11-8-12(21)13(22)9-14(11)24-19(20)27/h5-9,15H,4H2,1-3H3,(H,24,27)
InChIKeyZBLNARZXJZELOU-UHFFFAOYSA-N
MW436.82 g/mol
LogP2.47
Rot. Bonds6

About dimethyl 2-[5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxo-1H-indol-3-yl]propanedioate

dimethyl 2-[5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxo-1H-indol-3-yl]propanedioate (PubChem CID 67087705) has the molecular formula C20H18ClFN2O6 and a molecular weight of 436.82 g/mol. Its IUPAC name is dimethyl 2-[5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxo-1H-indol-3-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxo-1H-indol-3-yl]propanedioate
PubChem CID67087705
Molecular FormulaC20H18ClFN2O6
Molecular Weight436.82 g/mol
Exact Mass436.08
IUPAC Namedimethyl 2-[5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxo-1H-indol-3-yl]propanedioate
SMILESCCOc1ncccc1C1(C(C(=O)OC)C(=O)OC)C(=O)Nc2cc(F)c(Cl)cc21
InChIInChI=1S/C20H18ClFN2O6/c1-4-30-16-10(6-5-7-23-16)20(15(17(25)28-2)18(26)29-3)11-8-12(21)13(22)9-14(11)24-19(20)27/h5-9,15H,4H2,1-3H3,(H,24,27)
InChIKeyZBLNARZXJZELOU-UHFFFAOYSA-N
XLogP2.47
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.82
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 dimethyl 2-[5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxo-1H-indol-3-yl]propanedioate?
The IUPAC name of dimethyl 2-[5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxo-1H-indol-3-yl]propanedioate (CID 67087705) is dimethyl 2-[5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxo-1H-indol-3-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxo-1H-indol-3-yl]propanedioate?
The canonical SMILES for dimethyl 2-[5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxo-1H-indol-3-yl]propanedioate is CCOc1ncccc1C1(C(C(=O)OC)C(=O)OC)C(=O)Nc2cc(F)c(Cl)cc21.
What is the InChIKey of dimethyl 2-[5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxo-1H-indol-3-yl]propanedioate?
The InChIKey is ZBLNARZXJZELOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O6/c1-4-30-16-10(6-5-7-23-16)20(15(17(25)28-2)18(26)29-3)11-8-12(21)13(22)9-14(11)24-19(20)27/h5-9,15H,4H2,1-3H3,(H,24,27).
What are the key properties of dimethyl 2-[5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxo-1H-indol-3-yl]propanedioate?
dimethyl 2-[5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxo-1H-indol-3-yl]propanedioate has a molecular weight of 436.82 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-2-oxo-1H-indol-3-yl]propanedioate is sourced from PubChem (CID 67087705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).