methyl (3S)-5-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxooxolane-3-carboxylate

C21H19NO6S — CID 135028350

IUPACmethyl (3S)-5-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxooxolane-3-carboxylate
SMILESCOC(=O)[C@@H]1CC(c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)OC1=O
InChIInChI=1S/C21H19NO6S/c1-13-7-9-14(10-8-13)29(25,26)22-12-17(15-5-3-4-6-18(15)22)19-11-16(20(23)27-2)21(24)28-19/h3-10,12,16,19H,11H2,1-2H3/t16-,19?/m0/s1
InChIKeySDPPSGIBLIZTQQ-UCFFOFKASA-N
MW413.45 g/mol
LogP2.96
Rot. Bonds4

About methyl (3S)-5-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxooxolane-3-carboxylate

methyl (3S)-5-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxooxolane-3-carboxylate (PubChem CID 135028350) has the molecular formula C21H19NO6S and a molecular weight of 413.45 g/mol. Its IUPAC name is methyl (3S)-5-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-5-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxooxolane-3-carboxylate
PubChem CID135028350
Molecular FormulaC21H19NO6S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Namemethyl (3S)-5-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxooxolane-3-carboxylate
SMILESCOC(=O)[C@@H]1CC(c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)OC1=O
InChIInChI=1S/C21H19NO6S/c1-13-7-9-14(10-8-13)29(25,26)22-12-17(15-5-3-4-6-18(15)22)19-11-16(20(23)27-2)21(24)28-19/h3-10,12,16,19H,11H2,1-2H3/t16-,19?/m0/s1
InChIKeySDPPSGIBLIZTQQ-UCFFOFKASA-N
XLogP2.96
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-5-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxooxolane-3-carboxylate?
The IUPAC name of methyl (3S)-5-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxooxolane-3-carboxylate (CID 135028350) is methyl (3S)-5-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxooxolane-3-carboxylate.
What is the SMILES notation for methyl (3S)-5-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxooxolane-3-carboxylate?
The canonical SMILES for methyl (3S)-5-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxooxolane-3-carboxylate is COC(=O)[C@@H]1CC(c2cn(S(=O)(=O)c3ccc(C)cc3)c3ccccc23)OC1=O.
What is the InChIKey of methyl (3S)-5-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxooxolane-3-carboxylate?
The InChIKey is SDPPSGIBLIZTQQ-UCFFOFKASA-N. The full InChI is InChI=1S/C21H19NO6S/c1-13-7-9-14(10-8-13)29(25,26)22-12-17(15-5-3-4-6-18(15)22)19-11-16(20(23)27-2)21(24)28-19/h3-10,12,16,19H,11H2,1-2H3/t16-,19?/m0/s1.
What are the key properties of methyl (3S)-5-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxooxolane-3-carboxylate?
methyl (3S)-5-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxooxolane-3-carboxylate has a molecular weight of 413.45 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-5-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 135028350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).