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

C30H27BrN2O6S — CID 134938835

IUPACethyl (2R,3S,4S)-1'-acetyl-5'-bromo-4-ethenyl-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate
SMILESC=C[C@H]1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@@H](C(=O)OCC)[C@]12C(=O)N(C(C)=O)c1ccc(Br)cc12
InChIInChI=1S/C30H27BrN2O6S/c1-5-23-22-9-7-8-10-25(22)33(40(37,38)21-14-11-18(3)12-15-21)27(28(35)39-6-2)30(23)24-17-20(31)13-16-26(24)32(19(4)34)29(30)36/h5,7-17,23,27H,1,6H2,2-4H3/t23-,27-,30-/m0/s1
InChIKeyLHNFSXHLIPPHHR-VZPHFUHGSA-N
MW623.53 g/mol
LogP5.00
Rot. Bonds5

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

ethyl (2R,3S,4S)-1'-acetyl-5'-bromo-4-ethenyl-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate (PubChem CID 134938835) has the molecular formula C30H27BrN2O6S and a molecular weight of 623.53 g/mol. Its IUPAC name is ethyl (2R,3S,4S)-1'-acetyl-5'-bromo-4-ethenyl-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S,4S)-1'-acetyl-5'-bromo-4-ethenyl-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate
PubChem CID134938835
Molecular FormulaC30H27BrN2O6S
Molecular Weight623.53 g/mol
Exact Mass622.08
IUPAC Nameethyl (2R,3S,4S)-1'-acetyl-5'-bromo-4-ethenyl-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate
SMILESC=C[C@H]1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@@H](C(=O)OCC)[C@]12C(=O)N(C(C)=O)c1ccc(Br)cc12
InChIInChI=1S/C30H27BrN2O6S/c1-5-23-22-9-7-8-10-25(22)33(40(37,38)21-14-11-18(3)12-15-21)27(28(35)39-6-2)30(23)24-17-20(31)13-16-26(24)32(19(4)34)29(30)36/h5,7-17,23,27H,1,6H2,2-4H3/t23-,27-,30-/m0/s1
InChIKeyLHNFSXHLIPPHHR-VZPHFUHGSA-N
XLogP5.00
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.53
LogP ≤ 55.00
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,4R)-1'-acetyl-4-ethenyl-5-fluoro-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate
CID 134938831
(2R,3S,4S)-1'-acetyl-2-(4-methoxybenzoyl)-1-(4-methylphenyl)sulfonyl-4-phenacylspiro[2,4-dihydroquinoline-3,3'-indole]-2'-one
CID 102224830
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CID 102098226
ethyl 3-(3-acetylphenyl)-7-chloro-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 138973621
ethyl (4R,5R)-1-(4-methylphenyl)sulfonyl-5-phenyl-4,5-dihydroimidazole-4-carboxylate
CID 10666999
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CID 10717075
methyl (2R,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2,4-dihydroquinoline-3-carboxylate
CID 134954714
(5aR,10bR,11S)-11-ethenyl-6-(4-methylphenyl)sulfonyl-10b-nitro-5a,11-dihydro-5H-indolo[2,3-b]quinoline
CID 154709295
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CID 11440377
(1-acetyl-5-bromo-3-butyl-2-oxoindol-3-yl) acetate
CID 146458826
(1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 6602036

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,4S)-1'-acetyl-5'-bromo-4-ethenyl-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate?
The IUPAC name of 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) is ethyl (2R,3S,4S)-1'-acetyl-5'-bromo-4-ethenyl-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S,4S)-1'-acetyl-5'-bromo-4-ethenyl-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate?
The canonical SMILES for ethyl (2R,3S,4S)-1'-acetyl-5'-bromo-4-ethenyl-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate is C=C[C@H]1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@@H](C(=O)OCC)[C@]12C(=O)N(C(C)=O)c1ccc(Br)cc12.
What is the InChIKey of ethyl (2R,3S,4S)-1'-acetyl-5'-bromo-4-ethenyl-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate?
The InChIKey is LHNFSXHLIPPHHR-VZPHFUHGSA-N. The full InChI is InChI=1S/C30H27BrN2O6S/c1-5-23-22-9-7-8-10-25(22)33(40(37,38)21-14-11-18(3)12-15-21)27(28(35)39-6-2)30(23)24-17-20(31)13-16-26(24)32(19(4)34)29(30)36/h5,7-17,23,27H,1,6H2,2-4H3/t23-,27-,30-/m0/s1.
What are the key properties of ethyl (2R,3S,4S)-1'-acetyl-5'-bromo-4-ethenyl-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate?
ethyl (2R,3S,4S)-1'-acetyl-5'-bromo-4-ethenyl-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate has a molecular weight of 623.53 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S,4S)-1'-acetyl-5'-bromo-4-ethenyl-1-(4-methylphenyl)sulfonyl-2'-oxospiro[2,4-dihydroquinoline-3,3'-indole]-2-carboxylate is sourced from PubChem (CID 134938835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).