ethyl (2R,3S,4R)-1'-acetyl-4-ethenyl-5-fluoro-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate

C30H27FN2O6S — CID 134938831

IUPACethyl (2R,3S,4R)-1'-acetyl-4-ethenyl-5-fluoro-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate
SMILESC=C[C@H]1c2c(F)cccc2N(S(=O)(=O)c2ccc(C)cc2)[C@@H](C(=O)OCC)[C@]12C(=O)N(C(C)=O)c1ccccc12
InChIInChI=1S/C30H27FN2O6S/c1-5-21-26-23(31)11-9-13-25(26)33(40(37,38)20-16-14-18(3)15-17-20)27(28(35)39-6-2)30(21)22-10-7-8-12-24(22)32(19(4)34)29(30)36/h5,7-17,21,27H,1,6H2,2-4H3/t21-,27-,30-/m0/s1
InChIKeyZKZMFUYKKZNRDC-JWNPYGNMSA-N
MW562.62 g/mol
LogP4.38
Rot. Bonds5

About ethyl (2R,3S,4R)-1'-acetyl-4-ethenyl-5-fluoro-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate

ethyl (2R,3S,4R)-1'-acetyl-4-ethenyl-5-fluoro-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate (PubChem CID 134938831) has the molecular formula C30H27FN2O6S and a molecular weight of 562.62 g/mol. Its IUPAC name is ethyl (2R,3S,4R)-1'-acetyl-4-ethenyl-5-fluoro-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S,4R)-1'-acetyl-4-ethenyl-5-fluoro-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate
PubChem CID134938831
Molecular FormulaC30H27FN2O6S
Molecular Weight562.62 g/mol
Exact Mass562.16
IUPAC Nameethyl (2R,3S,4R)-1'-acetyl-4-ethenyl-5-fluoro-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate
SMILESC=C[C@H]1c2c(F)cccc2N(S(=O)(=O)c2ccc(C)cc2)[C@@H](C(=O)OCC)[C@]12C(=O)N(C(C)=O)c1ccccc12
InChIInChI=1S/C30H27FN2O6S/c1-5-21-26-23(31)11-9-13-25(26)33(40(37,38)20-16-14-18(3)15-17-20)27(28(35)39-6-2)30(21)22-10-7-8-12-24(22)32(19(4)34)29(30)36/h5,7-17,21,27H,1,6H2,2-4H3/t21-,27-,30-/m0/s1
InChIKeyZKZMFUYKKZNRDC-JWNPYGNMSA-N
XLogP4.38
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.62
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3S,4S)-1'-acetyl-5'-bromo-4-ethenyl-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate
CID 134938835
ethyl 5-fluoro-3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 102294383
(2R,3S,4S)-1'-acetyl-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-4-phenacylspiro[2,4-dihydroquinoline-3,3'-indole]-2'-one
CID 102224830
ethyl (1S,4S,5R)-1'-acetyl-2-(4-methylbenzoyl)-4-[2-(4-methylphenyl)ethyl]-2'-oxospiro[cyclopent-2-ene-5,3'-indole]-1-carboxylate
CID 102098226
ethyl (4R,5R)-1-(4-methylphenyl)sulfonyl-5-phenyl-4,5-dihydroimidazole-4-carboxylate
CID 10666999
ethyl 3-(4-methoxyphenyl)-8-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 102294386
ethyl 3-(3-acetylphenyl)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 138973621
ethyl 3,4a,9-trimethyl-1-(4-methylphenyl)sulfonyl-4,9a-dihydropyridazino[3,4-b]indole-4-carboxylate
CID 13045906
ethyl (2S)-1'-methyl-1-(4-methylphenyl)sulfonyl-2'-oxo-5-phenylspiro[3H-pyrrole-2,3'-indole]-4-carboxylate
CID 139124357
ethyl (2S,6S)-2',4-dioxo-2,6-diphenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 177422501
(5aR,10bR,11S)-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline
CID 154709295
ethyl (4R,5S)-1-[4-(4-chlorophenoxy)phenyl]-3-(4-methylphenyl)sulfonyl-2-oxo-5-phenylimidazolidine-4-carboxylate
CID 59485673

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,4R)-1'-acetyl-4-ethenyl-5-fluoro-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate?
The IUPAC name of ethyl (2R,3S,4R)-1'-acetyl-4-ethenyl-5-fluoro-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate (CID 134938831) is ethyl (2R,3S,4R)-1'-acetyl-4-ethenyl-5-fluoro-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S,4R)-1'-acetyl-4-ethenyl-5-fluoro-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate?
The canonical SMILES for ethyl (2R,3S,4R)-1'-acetyl-4-ethenyl-5-fluoro-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate is C=C[C@H]1c2c(F)cccc2N(S(=O)(=O)c2ccc(C)cc2)[C@@H](C(=O)OCC)[C@]12C(=O)N(C(C)=O)c1ccccc12.
What is the InChIKey of ethyl (2R,3S,4R)-1'-acetyl-4-ethenyl-5-fluoro-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate?
The InChIKey is ZKZMFUYKKZNRDC-JWNPYGNMSA-N. The full InChI is InChI=1S/C30H27FN2O6S/c1-5-21-26-23(31)11-9-13-25(26)33(40(37,38)20-16-14-18(3)15-17-20)27(28(35)39-6-2)30(21)22-10-7-8-12-24(22)32(19(4)34)29(30)36/h5,7-17,21,27H,1,6H2,2-4H3/t21-,27-,30-/m0/s1.
What are the key properties of ethyl (2R,3S,4R)-1'-acetyl-4-ethenyl-5-fluoro-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate?
ethyl (2R,3S,4R)-1'-acetyl-4-ethenyl-5-fluoro-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate has a molecular weight of 562.62 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S,4R)-1'-acetyl-4-ethenyl-5-fluoro-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate is sourced from PubChem (CID 134938831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).