ethyl 5-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate

C16H12FNO5 — CID 5161766

IUPACethyl 5-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CN2C(=O)C(=O)c3cc(F)ccc32)o1
InChIInChI=1S/C16H12FNO5/c1-2-22-16(21)13-6-4-10(23-13)8-18-12-5-3-9(17)7-11(12)14(19)15(18)20/h3-7H,2,8H2,1H3
InChIKeyDTVIXUBMOPPCRL-UHFFFAOYSA-N
MW317.27 g/mol
LogP2.32
Rot. Bonds4

About ethyl 5-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate

ethyl 5-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate (PubChem CID 5161766) has the molecular formula C16H12FNO5 and a molecular weight of 317.27 g/mol. Its IUPAC name is ethyl 5-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate
PubChem CID5161766
Molecular FormulaC16H12FNO5
Molecular Weight317.27 g/mol
Exact Mass317.07
IUPAC Nameethyl 5-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(CN2C(=O)C(=O)c3cc(F)ccc32)o1
InChIInChI=1S/C16H12FNO5/c1-2-22-16(21)13-6-4-10(23-13)8-18-12-5-3-9(17)7-11(12)14(19)15(18)20/h3-7H,2,8H2,1H3
InChIKeyDTVIXUBMOPPCRL-UHFFFAOYSA-N
XLogP2.32
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate (CID 5161766) is ethyl 5-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate is CCOC(=O)c1ccc(CN2C(=O)C(=O)c3cc(F)ccc32)o1.
What is the InChIKey of ethyl 5-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate?
The InChIKey is DTVIXUBMOPPCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO5/c1-2-22-16(21)13-6-4-10(23-13)8-18-12-5-3-9(17)7-11(12)14(19)15(18)20/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 5-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate?
ethyl 5-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate has a molecular weight of 317.27 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylate is sourced from PubChem (CID 5161766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).