ethyl 1-ethyl-5-fluoro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate

C22H19FN2O3S — CID 132584756

IUPACethyl 1-ethyl-5-fluoro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate
SMILESCCOC(=O)C1=CS/C(=N\c2ccccc2)C12C(=O)N(CC)c1ccc(F)cc12
InChIInChI=1S/C22H19FN2O3S/c1-3-25-18-11-10-14(23)12-16(18)22(21(25)27)17(19(26)28-4-2)13-29-20(22)24-15-8-6-5-7-9-15/h5-13H,3-4H2,1-2H3/b24-20-
InChIKeyNFWLJBHZUAKWPL-GFMRDNFCSA-N
MW410.47 g/mol
LogP4.35
Rot. Bonds4

About ethyl 1-ethyl-5-fluoro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate

ethyl 1-ethyl-5-fluoro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate (PubChem CID 132584756) has the molecular formula C22H19FN2O3S and a molecular weight of 410.47 g/mol. Its IUPAC name is ethyl 1-ethyl-5-fluoro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-5-fluoro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate
PubChem CID132584756
Molecular FormulaC22H19FN2O3S
Molecular Weight410.47 g/mol
Exact Mass410.11
IUPAC Nameethyl 1-ethyl-5-fluoro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate
SMILESCCOC(=O)C1=CS/C(=N\c2ccccc2)C12C(=O)N(CC)c1ccc(F)cc12
InChIInChI=1S/C22H19FN2O3S/c1-3-25-18-11-10-14(23)12-16(18)22(21(25)27)17(19(26)28-4-2)13-29-20(22)24-15-8-6-5-7-9-15/h5-13H,3-4H2,1-2H3/b24-20-
InChIKeyNFWLJBHZUAKWPL-GFMRDNFCSA-N
XLogP4.35
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-5-fluoro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate?
The IUPAC name of ethyl 1-ethyl-5-fluoro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate (CID 132584756) is ethyl 1-ethyl-5-fluoro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-5-fluoro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate?
The canonical SMILES for ethyl 1-ethyl-5-fluoro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate is CCOC(=O)C1=CS/C(=N\c2ccccc2)C12C(=O)N(CC)c1ccc(F)cc12.
What is the InChIKey of ethyl 1-ethyl-5-fluoro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate?
The InChIKey is NFWLJBHZUAKWPL-GFMRDNFCSA-N. The full InChI is InChI=1S/C22H19FN2O3S/c1-3-25-18-11-10-14(23)12-16(18)22(21(25)27)17(19(26)28-4-2)13-29-20(22)24-15-8-6-5-7-9-15/h5-13H,3-4H2,1-2H3/b24-20-.
What are the key properties of ethyl 1-ethyl-5-fluoro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate?
ethyl 1-ethyl-5-fluoro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-5-fluoro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate is sourced from PubChem (CID 132584756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).