ethyl (1'S,2'R,3R,4'R)-5-fluoro-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carboxylate

C17H16FNO3 — CID 127053089

IUPACethyl (1'S,2'R,3R,4'R)-5-fluoro-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@]12C(=O)Nc1ccc(F)cc12
InChIInChI=1S/C17H16FNO3/c1-2-22-15(20)14-9-3-4-10(7-9)17(14)12-8-11(18)5-6-13(12)19-16(17)21/h3-6,8-10,14H,2,7H2,1H3,(H,19,21)/t9-,10+,14+,17+/m1/s1
InChIKeyQJNJHDCEOOIAKT-AMIOVWLRSA-N
MW301.32 g/mol
LogP2.40
Rot. Bonds2

About ethyl (1'S,2'R,3R,4'R)-5-fluoro-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carboxylate

ethyl (1'S,2'R,3R,4'R)-5-fluoro-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carboxylate (PubChem CID 127053089) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is ethyl (1'S,2'R,3R,4'R)-5-fluoro-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carboxylate.

Molecular Properties

Compound Nameethyl (1'S,2'R,3R,4'R)-5-fluoro-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carboxylate
PubChem CID127053089
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Nameethyl (1'S,2'R,3R,4'R)-5-fluoro-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@]12C(=O)Nc1ccc(F)cc12
InChIInChI=1S/C17H16FNO3/c1-2-22-15(20)14-9-3-4-10(7-9)17(14)12-8-11(18)5-6-13(12)19-16(17)21/h3-6,8-10,14H,2,7H2,1H3,(H,19,21)/t9-,10+,14+,17+/m1/s1
InChIKeyQJNJHDCEOOIAKT-AMIOVWLRSA-N
XLogP2.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1'S,2'R,3R,4'R)-5-fluoro-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carboxylate?
The IUPAC name of ethyl (1'S,2'R,3R,4'R)-5-fluoro-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carboxylate (CID 127053089) is ethyl (1'S,2'R,3R,4'R)-5-fluoro-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carboxylate.
What is the SMILES notation for ethyl (1'S,2'R,3R,4'R)-5-fluoro-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carboxylate?
The canonical SMILES for ethyl (1'S,2'R,3R,4'R)-5-fluoro-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carboxylate is CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@]12C(=O)Nc1ccc(F)cc12.
What is the InChIKey of ethyl (1'S,2'R,3R,4'R)-5-fluoro-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carboxylate?
The InChIKey is QJNJHDCEOOIAKT-AMIOVWLRSA-N. The full InChI is InChI=1S/C17H16FNO3/c1-2-22-15(20)14-9-3-4-10(7-9)17(14)12-8-11(18)5-6-13(12)19-16(17)21/h3-6,8-10,14H,2,7H2,1H3,(H,19,21)/t9-,10+,14+,17+/m1/s1.
What are the key properties of ethyl (1'S,2'R,3R,4'R)-5-fluoro-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carboxylate?
ethyl (1'S,2'R,3R,4'R)-5-fluoro-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carboxylate has a molecular weight of 301.32 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1'S,2'R,3R,4'R)-5-fluoro-2-oxospiro[1H-indole-3,3'-bicyclo[2.2.1]hept-5-ene]-2'-carboxylate is sourced from PubChem (CID 127053089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).