ethyl 2-[2-(4-fluorophenyl)ethyl]-7-hydroxy-1,3-dioxopyrrolo[3,4-c]pyridine-4-carboxylate

C18H15FN2O5 — CID 122187058

IUPACethyl 2-[2-(4-fluorophenyl)ethyl]-7-hydroxy-1,3-dioxopyrrolo[3,4-c]pyridine-4-carboxylate
SMILESCCOC(=O)c1ncc(O)c2c1C(=O)N(CCc1ccc(F)cc1)C2=O
InChIInChI=1S/C18H15FN2O5/c1-2-26-18(25)15-14-13(12(22)9-20-15)16(23)21(17(14)24)8-7-10-3-5-11(19)6-4-10/h3-6,9,22H,2,7-8H2,1H3
InChIKeyHMQJMVRXFWNPRA-UHFFFAOYSA-N
MW358.33 g/mol
LogP1.94
Rot. Bonds5

About ethyl 2-[2-(4-fluorophenyl)ethyl]-7-hydroxy-1,3-dioxopyrrolo[3,4-c]pyridine-4-carboxylate

ethyl 2-[2-(4-fluorophenyl)ethyl]-7-hydroxy-1,3-dioxopyrrolo[3,4-c]pyridine-4-carboxylate (PubChem CID 122187058) has the molecular formula C18H15FN2O5 and a molecular weight of 358.33 g/mol. Its IUPAC name is ethyl 2-[2-(4-fluorophenyl)ethyl]-7-hydroxy-1,3-dioxopyrrolo[3,4-c]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-fluorophenyl)ethyl]-7-hydroxy-1,3-dioxopyrrolo[3,4-c]pyridine-4-carboxylate
PubChem CID122187058
Molecular FormulaC18H15FN2O5
Molecular Weight358.33 g/mol
Exact Mass358.10
IUPAC Nameethyl 2-[2-(4-fluorophenyl)ethyl]-7-hydroxy-1,3-dioxopyrrolo[3,4-c]pyridine-4-carboxylate
SMILESCCOC(=O)c1ncc(O)c2c1C(=O)N(CCc1ccc(F)cc1)C2=O
InChIInChI=1S/C18H15FN2O5/c1-2-26-18(25)15-14-13(12(22)9-20-15)16(23)21(17(14)24)8-7-10-3-5-11(19)6-4-10/h3-6,9,22H,2,7-8H2,1H3
InChIKeyHMQJMVRXFWNPRA-UHFFFAOYSA-N
XLogP1.94
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-fluorophenyl)ethyl]-7-hydroxy-1,3-dioxopyrrolo[3,4-c]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[2-(4-fluorophenyl)ethyl]-7-hydroxy-1,3-dioxopyrrolo[3,4-c]pyridine-4-carboxylate (CID 122187058) is ethyl 2-[2-(4-fluorophenyl)ethyl]-7-hydroxy-1,3-dioxopyrrolo[3,4-c]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-fluorophenyl)ethyl]-7-hydroxy-1,3-dioxopyrrolo[3,4-c]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-fluorophenyl)ethyl]-7-hydroxy-1,3-dioxopyrrolo[3,4-c]pyridine-4-carboxylate is CCOC(=O)c1ncc(O)c2c1C(=O)N(CCc1ccc(F)cc1)C2=O.
What is the InChIKey of ethyl 2-[2-(4-fluorophenyl)ethyl]-7-hydroxy-1,3-dioxopyrrolo[3,4-c]pyridine-4-carboxylate?
The InChIKey is HMQJMVRXFWNPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O5/c1-2-26-18(25)15-14-13(12(22)9-20-15)16(23)21(17(14)24)8-7-10-3-5-11(19)6-4-10/h3-6,9,22H,2,7-8H2,1H3.
What are the key properties of ethyl 2-[2-(4-fluorophenyl)ethyl]-7-hydroxy-1,3-dioxopyrrolo[3,4-c]pyridine-4-carboxylate?
ethyl 2-[2-(4-fluorophenyl)ethyl]-7-hydroxy-1,3-dioxopyrrolo[3,4-c]pyridine-4-carboxylate has a molecular weight of 358.33 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-fluorophenyl)ethyl]-7-hydroxy-1,3-dioxopyrrolo[3,4-c]pyridine-4-carboxylate is sourced from PubChem (CID 122187058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).