1,3,7-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]indol-2-one

C19H21NO3S — CID 71814638

IUPAC1,3,7-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]indol-2-one
SMILESCc1ccc(S(=O)(=O)CC2(C)C(=O)N(C)c3c(C)cccc32)cc1
InChIInChI=1S/C19H21NO3S/c1-13-8-10-15(11-9-13)24(22,23)12-19(3)16-7-5-6-14(2)17(16)20(4)18(19)21/h5-11H,12H2,1-4H3
InChIKeyGWAPWJISCXVORP-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.01
Rot. Bonds3

About 1,3,7-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]indol-2-one

1,3,7-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]indol-2-one (PubChem CID 71814638) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1,3,7-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]indol-2-one.

Molecular Properties

Compound Name1,3,7-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]indol-2-one
PubChem CID71814638
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name1,3,7-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]indol-2-one
SMILESCc1ccc(S(=O)(=O)CC2(C)C(=O)N(C)c3c(C)cccc32)cc1
InChIInChI=1S/C19H21NO3S/c1-13-8-10-15(11-9-13)24(22,23)12-19(3)16-7-5-6-14(2)17(16)20(4)18(19)21/h5-11H,12H2,1-4H3
InChIKeyGWAPWJISCXVORP-UHFFFAOYSA-N
XLogP3.01
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-4-methyl-4-[(4-methylphenyl)sulfonylmethyl]isoquinoline-1,3-dione
CID 122226771
1',7'-dimethylspiro[cyclopropane-1,3'-indole]-2'-one
CID 102104060
(3S)-1,3-dimethyl-3-(methylsulfonylmethyl)indol-2-one
CID 125478862
7-chloro-3-ethyl-1,3-dimethylindol-2-one
CID 121011616
3-(2,2-dibromoethenyl)-1,3,7-trimethylindol-2-one
CID 177474950
1',7'-dimethylspiro[1,3-dioxolane-2,3'-indole]-2'-one;ethane
CID 145125110
2-methyl-2-(2-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 134927022
1,3,3,7-tetramethyl-2-oxoindole-5-sulfonyl chloride
CID 102533920
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
2-(1-benzyl-3,7-dimethyl-2-oxoindol-3-yl)acetic acid
CID 175312134
1,3,3-trimethyl-N-[2-(4-methylphenyl)ethyl]-2-oxoindole-5-sulfonamide
CID 22518795
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]indol-2-one?
The IUPAC name of 1,3,7-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]indol-2-one (CID 71814638) is 1,3,7-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]indol-2-one.
What is the SMILES notation for 1,3,7-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]indol-2-one?
The canonical SMILES for 1,3,7-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]indol-2-one is Cc1ccc(S(=O)(=O)CC2(C)C(=O)N(C)c3c(C)cccc32)cc1.
What is the InChIKey of 1,3,7-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]indol-2-one?
The InChIKey is GWAPWJISCXVORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-13-8-10-15(11-9-13)24(22,23)12-19(3)16-7-5-6-14(2)17(16)20(4)18(19)21/h5-11H,12H2,1-4H3.
What are the key properties of 1,3,7-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]indol-2-one?
1,3,7-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]indol-2-one has a molecular weight of 343.45 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]indol-2-one is sourced from PubChem (CID 71814638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).