ethyl (3S,3aR,7aR)-7a-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dioxospiro[3a,4-dihydroindole-3,4'-cyclopentene]-1'-carboxylate

C24H27NO6S — CID 154720265

IUPACethyl (3S,3aR,7aR)-7a-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dioxospiro[3a,4-dihydroindole-3,4'-cyclopentene]-1'-carboxylate
SMILESCCOC(=O)C1=CC[C@@]2(C1)C(=O)N(S(=O)(=O)c1ccc(C)cc1)[C@]1(CC)C=CC(=O)C[C@H]21
InChIInChI=1S/C24H27NO6S/c1-4-24-13-11-18(26)14-20(24)23(12-10-17(15-23)21(27)31-5-2)22(28)25(24)32(29,30)19-8-6-16(3)7-9-19/h6-11,13,20H,4-5,12,14-15H2,1-3H3/t20-,23+,24-/m1/s1
InChIKeyRIKLBUKZQVZKSS-FGCOXFRFSA-N
MW457.55 g/mol
LogP3.09
Rot. Bonds5

About ethyl (3S,3aR,7aR)-7a-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dioxospiro[3a,4-dihydroindole-3,4'-cyclopentene]-1'-carboxylate

ethyl (3S,3aR,7aR)-7a-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dioxospiro[3a,4-dihydroindole-3,4'-cyclopentene]-1'-carboxylate (PubChem CID 154720265) has the molecular formula C24H27NO6S and a molecular weight of 457.55 g/mol. Its IUPAC name is ethyl (3S,3aR,7aR)-7a-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dioxospiro[3a,4-dihydroindole-3,4'-cyclopentene]-1'-carboxylate.

Molecular Properties

Compound Nameethyl (3S,3aR,7aR)-7a-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dioxospiro[3a,4-dihydroindole-3,4'-cyclopentene]-1'-carboxylate
PubChem CID154720265
Molecular FormulaC24H27NO6S
Molecular Weight457.55 g/mol
Exact Mass457.16
IUPAC Nameethyl (3S,3aR,7aR)-7a-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dioxospiro[3a,4-dihydroindole-3,4'-cyclopentene]-1'-carboxylate
SMILESCCOC(=O)C1=CC[C@@]2(C1)C(=O)N(S(=O)(=O)c1ccc(C)cc1)[C@]1(CC)C=CC(=O)C[C@H]21
InChIInChI=1S/C24H27NO6S/c1-4-24-13-11-18(26)14-20(24)23(12-10-17(15-23)21(27)31-5-2)22(28)25(24)32(29,30)19-8-6-16(3)7-9-19/h6-11,13,20H,4-5,12,14-15H2,1-3H3/t20-,23+,24-/m1/s1
InChIKeyRIKLBUKZQVZKSS-FGCOXFRFSA-N
XLogP3.09
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (3S,3aR,7aR)-1-(4-methylphenyl)sulfonyl-2,5-dioxo-7a-phenylspiro[3a,4-dihydroindole-3,4'-cyclopentene]-1'-carboxylate
CID 154720272
ethyl (2R)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate
CID 134918508
ethyl (2S)-1-(4-methylphenyl)sulfonyl-2-pyridin-4-yl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 51359084
ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate
CID 24888969
ethyl 1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 10851265
ethyl 1-(4-methylphenyl)sulfonyl-2-propyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 101242785
ethyl (2S,3R)-3-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
CID 177405996
ethyl 1-(4-chlorophenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate
CID 59342383
ethyl (2S,3R)-2-methyl-3-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
CID 177480922
diethyl 3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 101468739
ethyl (5R)-3-hydroxy-5-methyl-2-(4-methylphenyl)sulfonyl-4,5-dihydro-3H-pyridazine-6-carboxylate
CID 135031464
ethyl (5S)-1-(4-methylphenyl)sulfonyl-6,8-dioxo-2,7-diphenyl-1,7-diazaspiro[4.4]non-2-ene-3-carboxylate
CID 139185552

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,3aR,7aR)-7a-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dioxospiro[3a,4-dihydroindole-3,4'-cyclopentene]-1'-carboxylate?
The IUPAC name of ethyl (3S,3aR,7aR)-7a-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dioxospiro[3a,4-dihydroindole-3,4'-cyclopentene]-1'-carboxylate (CID 154720265) is ethyl (3S,3aR,7aR)-7a-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dioxospiro[3a,4-dihydroindole-3,4'-cyclopentene]-1'-carboxylate.
What is the SMILES notation for ethyl (3S,3aR,7aR)-7a-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dioxospiro[3a,4-dihydroindole-3,4'-cyclopentene]-1'-carboxylate?
The canonical SMILES for ethyl (3S,3aR,7aR)-7a-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dioxospiro[3a,4-dihydroindole-3,4'-cyclopentene]-1'-carboxylate is CCOC(=O)C1=CC[C@@]2(C1)C(=O)N(S(=O)(=O)c1ccc(C)cc1)[C@]1(CC)C=CC(=O)C[C@H]21.
What is the InChIKey of ethyl (3S,3aR,7aR)-7a-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dioxospiro[3a,4-dihydroindole-3,4'-cyclopentene]-1'-carboxylate?
The InChIKey is RIKLBUKZQVZKSS-FGCOXFRFSA-N. The full InChI is InChI=1S/C24H27NO6S/c1-4-24-13-11-18(26)14-20(24)23(12-10-17(15-23)21(27)31-5-2)22(28)25(24)32(29,30)19-8-6-16(3)7-9-19/h6-11,13,20H,4-5,12,14-15H2,1-3H3/t20-,23+,24-/m1/s1.
What are the key properties of ethyl (3S,3aR,7aR)-7a-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dioxospiro[3a,4-dihydroindole-3,4'-cyclopentene]-1'-carboxylate?
ethyl (3S,3aR,7aR)-7a-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dioxospiro[3a,4-dihydroindole-3,4'-cyclopentene]-1'-carboxylate has a molecular weight of 457.55 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,3aR,7aR)-7a-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dioxospiro[3a,4-dihydroindole-3,4'-cyclopentene]-1'-carboxylate is sourced from PubChem (CID 154720265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).