3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxolan-2-one

C19H17NO4S — CID 102495136

IUPAC3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxolan-2-one
SMILESCc1ccc(S(=O)(=O)n2ccc3cc(C4CCOC4=O)ccc32)cc1
InChIInChI=1S/C19H17NO4S/c1-13-2-5-16(6-3-13)25(22,23)20-10-8-15-12-14(4-7-18(15)20)17-9-11-24-19(17)21/h2-8,10,12,17H,9,11H2,1H3
InChIKeyMTZZJEUPEXNJCE-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.22
Rot. Bonds3

About 3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxolan-2-one

3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxolan-2-one (PubChem CID 102495136) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxolan-2-one.

Molecular Properties

Compound Name3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxolan-2-one
PubChem CID102495136
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Name3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxolan-2-one
SMILESCc1ccc(S(=O)(=O)n2ccc3cc(C4CCOC4=O)ccc32)cc1
InChIInChI=1S/C19H17NO4S/c1-13-2-5-16(6-3-13)25(22,23)20-10-8-15-12-14(4-7-18(15)20)17-9-11-24-19(17)21/h2-8,10,12,17H,9,11H2,1H3
InChIKeyMTZZJEUPEXNJCE-UHFFFAOYSA-N
XLogP3.22
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-iodo-1-(4-methylphenyl)sulfonylindole
CID 10872988
5-bromo-1-(4-methylphenyl)sulfonylindole
CID 11954618
N,N-dimethyl-1-(4-methylphenyl)sulfonylindole-5-carboxamide
CID 175152929
5-(3-bicyclo[3.1.0]hex-2-enyl)-1-(4-methylphenyl)sulfonylindole
CID 134963234
5-(3,3-dimethylbut-1-ynyl)-1-(4-methylphenyl)sulfonylindole
CID 175964877
5-indol-1-yl-1-(4-methylphenyl)sulfonylindole
CID 177408616
6-(chloromethyl)-1-(4-methylphenyl)sulfonylindole
CID 14882501
1-[1-(4-methylphenyl)sulfonylindol-6-yl]ethanone
CID 12925074
2-methyl-4-[1-(4-methylphenyl)sulfonylindol-5-yl]butan-2-amine
CID 138685100
1-(4-methylphenyl)sulfonyl-4H-pyrrolo[3,2-b]pyridin-5-one
CID 162343729
5-chloro-1-(4-methylphenyl)sulfonylindole;ethyl formate
CID 174618464
2-methyl-8-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[3,2-g][1,4]benzoxazepine
CID 25056562

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxolan-2-one?
The IUPAC name of 3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxolan-2-one (CID 102495136) is 3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxolan-2-one.
What is the SMILES notation for 3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxolan-2-one?
The canonical SMILES for 3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxolan-2-one is Cc1ccc(S(=O)(=O)n2ccc3cc(C4CCOC4=O)ccc32)cc1.
What is the InChIKey of 3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxolan-2-one?
The InChIKey is MTZZJEUPEXNJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-13-2-5-16(6-3-13)25(22,23)20-10-8-15-12-14(4-7-18(15)20)17-9-11-24-19(17)21/h2-8,10,12,17H,9,11H2,1H3.
What are the key properties of 3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxolan-2-one?
3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxolan-2-one has a molecular weight of 355.42 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxolan-2-one is sourced from PubChem (CID 102495136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).