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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Related Compounds

ethyl 1-ethyl-5-methyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate
CID 132584761
ethyl 1-ethyl-5-nitro-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate
CID 132584760
ethyl 6-chloro-1-ethyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate
CID 132584751
ethyl 1-ethyl-5,7-dimethyl-2-oxo-5'-phenyliminospiro[indole-3,4'-thiophene]-3'-carboxylate
CID 132584763
1'-ethyl-5'-fluoro-5,5-dimethyl-2'-oxo-N-phenylspiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46015085
1'-ethyl-5'-fluoro-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 24714351
3-O'-ethyl 5-O'-prop-2-enyl 2'-amino-1-ethyl-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 17273075
1-[(2,4-difluorophenyl)methyl]-3,3-bis(4-hydroxy-3,5-dimethylphenyl)indol-2-one
CID 10152326
ethyl (3R)-6'-amino-5'-cyano-1-ethyl-2-oxo-2'-phenylspiro[indole-3,4'-pyran]-3'-carboxylate
CID 7347040
3-O'-ethyl 5-O'-(2-methoxyethyl) 2'-amino-1-ethyl-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 17273074
1'-ethyl-5'-fluoro-3-(1-methyl-3-oxo-2-phenylpyrazol-4-yl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 101238513
ethyl 1-ethyl-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854462

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).