[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

C20H19NO6S — CID 39963933

IUPAC[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESC[C@H]1C[C@@H](OC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C(=O)O1
InChIInChI=1S/C20H19NO6S/c1-13-11-18(20(23)26-13)27-19(22)15-6-4-7-16(12-15)28(24,25)21-10-9-14-5-2-3-8-17(14)21/h2-8,12-13,18H,9-11H2,1H3/t13-,18+/m0/s1
InChIKeyCLSUNONXPIIRTD-SCLBCKFNSA-N
MW401.44 g/mol
LogP2.30
Rot. Bonds4

About [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate

[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (PubChem CID 39963933) has the molecular formula C20H19NO6S and a molecular weight of 401.44 g/mol. Its IUPAC name is [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
PubChem CID39963933
Molecular FormulaC20H19NO6S
Molecular Weight401.44 g/mol
Exact Mass401.09
IUPAC Name[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
SMILESC[C@H]1C[C@@H](OC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C(=O)O1
InChIInChI=1S/C20H19NO6S/c1-13-11-18(20(23)26-13)27-19(22)15-6-4-7-16(12-15)28(24,25)21-10-9-14-5-2-3-8-17(14)21/h2-8,12-13,18H,9-11H2,1H3/t13-,18+/m0/s1
InChIKeyCLSUNONXPIIRTD-SCLBCKFNSA-N
XLogP2.30
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-methyl-2-oxooxolan-3-yl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 55378752
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CID 8663385
(4-methoxyphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 8881484
2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 5122086
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 25425875
(4-benzoylphenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2407728
3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 7062520
(4-acetamidophenyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 26188182
[2-(methylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 8663402
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-methylpiperazin-1-yl)benzamide
CID 9204710
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 43028156
(2,6-dichlorophenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2406084

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The IUPAC name of [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate (CID 39963933) is [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate.
What is the SMILES notation for [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The canonical SMILES for [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is C[C@H]1C[C@@H](OC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C(=O)O1.
What is the InChIKey of [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
The InChIKey is CLSUNONXPIIRTD-SCLBCKFNSA-N. The full InChI is InChI=1S/C20H19NO6S/c1-13-11-18(20(23)26-13)27-19(22)15-6-4-7-16(12-15)28(24,25)21-10-9-14-5-2-3-8-17(14)21/h2-8,12-13,18H,9-11H2,1H3/t13-,18+/m0/s1.
What are the key properties of [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate?
[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate has a molecular weight of 401.44 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate is sourced from PubChem (CID 39963933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).