ethyl (2S,3S)-1'-benzyl-4-cyano-5'-iodo-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate

C23H16F3IN2O4 — CID 73212197

IUPACethyl (2S,3S)-1'-benzyl-4-cyano-5'-iodo-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate
SMILESCCOC(=O)[C@@]1(C(F)(F)F)OC=C(C#N)[C@]12C(=O)N(Cc1ccccc1)c1ccc(I)cc12
InChIInChI=1S/C23H16F3IN2O4/c1-2-32-20(31)22(23(24,25)26)21(15(11-28)13-33-22)17-10-16(27)8-9-18(17)29(19(21)30)12-14-6-4-3-5-7-14/h3-10,13H,2,12H2,1H3/t21-,22+/m0/s1
InChIKeyOTZCCXQABAVPJM-FCHUYYIVSA-N
MW568.29 g/mol
LogP4.38
Rot. Bonds4

About ethyl (2S,3S)-1'-benzyl-4-cyano-5'-iodo-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate

ethyl (2S,3S)-1'-benzyl-4-cyano-5'-iodo-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate (PubChem CID 73212197) has the molecular formula C23H16F3IN2O4 and a molecular weight of 568.29 g/mol. Its IUPAC name is ethyl (2S,3S)-1'-benzyl-4-cyano-5'-iodo-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-1'-benzyl-4-cyano-5'-iodo-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate
PubChem CID73212197
Molecular FormulaC23H16F3IN2O4
Molecular Weight568.29 g/mol
Exact Mass568.01
IUPAC Nameethyl (2S,3S)-1'-benzyl-4-cyano-5'-iodo-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate
SMILESCCOC(=O)[C@@]1(C(F)(F)F)OC=C(C#N)[C@]12C(=O)N(Cc1ccccc1)c1ccc(I)cc12
InChIInChI=1S/C23H16F3IN2O4/c1-2-32-20(31)22(23(24,25)26)21(15(11-28)13-33-22)17-10-16(27)8-9-18(17)29(19(21)30)12-14-6-4-3-5-7-14/h3-10,13H,2,12H2,1H3/t21-,22+/m0/s1
InChIKeyOTZCCXQABAVPJM-FCHUYYIVSA-N
XLogP4.38
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.29
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-benzyl-3-cyano-2-oxoindol-3-yl) ethyl carbonate
CID 102343309
ethyl 2-[(2S,3S)-1'-benzyl-4-cyano-2-(3,5-dichlorophenyl)-2'-oxo-5-phenylspiro[furan-3,3'-indole]-2-yl]prop-2-enoate
CID 122218094
ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate
CID 122370886
methyl 1'-benzyl-3-cyano-2'-oxospiro[cyclopent-3-ene-2,3'-indole]-1-carboxylate
CID 46198045
2-(1-benzyl-3,5-dimethyl-2-oxoindol-3-yl)acetonitrile
CID 102395058
tert-butyl N-[(3R)-1-benzyl-3-cyano-5-methyl-2-oxoindol-3-yl]carbamate
CID 71658099
ethyl 3-(1-benzyl-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)-3-phenylpropanoate
CID 22905413
(3R)-1-benzyl-5-bromo-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 98168699
N-benzyl-2-[(2'R,3S,4'R)-1-benzyl-5-iodo-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23930431
CID 132544016
CID 132544016
ethyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-hydroxy-2-oxoindole-3-carboxylate
CID 70533846
diethyl (3S)-6'-amino-1-benzyl-5'-cyano-1'-(2,4-dimethoxyphenyl)-2-oxospiro[indole-3,4'-pyridine]-2',3'-dicarboxylate
CID 122207889

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-1'-benzyl-4-cyano-5'-iodo-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-1'-benzyl-4-cyano-5'-iodo-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate (CID 73212197) is ethyl (2S,3S)-1'-benzyl-4-cyano-5'-iodo-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-1'-benzyl-4-cyano-5'-iodo-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-1'-benzyl-4-cyano-5'-iodo-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate is CCOC(=O)[C@@]1(C(F)(F)F)OC=C(C#N)[C@]12C(=O)N(Cc1ccccc1)c1ccc(I)cc12.
What is the InChIKey of ethyl (2S,3S)-1'-benzyl-4-cyano-5'-iodo-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate?
The InChIKey is OTZCCXQABAVPJM-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H16F3IN2O4/c1-2-32-20(31)22(23(24,25)26)21(15(11-28)13-33-22)17-10-16(27)8-9-18(17)29(19(21)30)12-14-6-4-3-5-7-14/h3-10,13H,2,12H2,1H3/t21-,22+/m0/s1.
What are the key properties of ethyl (2S,3S)-1'-benzyl-4-cyano-5'-iodo-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate?
ethyl (2S,3S)-1'-benzyl-4-cyano-5'-iodo-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate has a molecular weight of 568.29 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-1'-benzyl-4-cyano-5'-iodo-2'-oxo-2-(trifluoromethyl)spiro[furan-3,3'-indole]-2-carboxylate is sourced from PubChem (CID 73212197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).