1-[4-methyl-2-[(4-methylphenyl)sulfanylmethyl]phenyl]sulfonyl-2,3-dihydroindole

C23H23NO2S2 — CID 174914692

IUPAC1-[4-methyl-2-[(4-methylphenyl)sulfanylmethyl]phenyl]sulfonyl-2,3-dihydroindole
SMILESCc1ccc(SCc2cc(C)ccc2S(=O)(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C23H23NO2S2/c1-17-7-10-21(11-8-17)27-16-20-15-18(2)9-12-23(20)28(25,26)24-14-13-19-5-3-4-6-22(19)24/h3-12,15H,13-14,16H2,1-2H3
InChIKeyYWFJPIOJXGYVOP-UHFFFAOYSA-N
MW409.58 g/mol
LogP5.35
Rot. Bonds5

About 1-[4-methyl-2-[(4-methylphenyl)sulfanylmethyl]phenyl]sulfonyl-2,3-dihydroindole

1-[4-methyl-2-[(4-methylphenyl)sulfanylmethyl]phenyl]sulfonyl-2,3-dihydroindole (PubChem CID 174914692) has the molecular formula C23H23NO2S2 and a molecular weight of 409.58 g/mol. Its IUPAC name is 1-[4-methyl-2-[(4-methylphenyl)sulfanylmethyl]phenyl]sulfonyl-2,3-dihydroindole.

Molecular Properties

Compound Name1-[4-methyl-2-[(4-methylphenyl)sulfanylmethyl]phenyl]sulfonyl-2,3-dihydroindole
PubChem CID174914692
Molecular FormulaC23H23NO2S2
Molecular Weight409.58 g/mol
Exact Mass409.12
IUPAC Name1-[4-methyl-2-[(4-methylphenyl)sulfanylmethyl]phenyl]sulfonyl-2,3-dihydroindole
SMILESCc1ccc(SCc2cc(C)ccc2S(=O)(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C23H23NO2S2/c1-17-7-10-21(11-8-17)27-16-20-15-18(2)9-12-23(20)28(25,26)24-14-13-19-5-3-4-6-22(19)24/h3-12,15H,13-14,16H2,1-2H3
InChIKeyYWFJPIOJXGYVOP-UHFFFAOYSA-N
XLogP5.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.58
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-[(4-methylphenyl)sulfanylmethyl]phenyl]sulfonyl-2,3-dihydroindole?
The IUPAC name of 1-[4-methyl-2-[(4-methylphenyl)sulfanylmethyl]phenyl]sulfonyl-2,3-dihydroindole (CID 174914692) is 1-[4-methyl-2-[(4-methylphenyl)sulfanylmethyl]phenyl]sulfonyl-2,3-dihydroindole.
What is the SMILES notation for 1-[4-methyl-2-[(4-methylphenyl)sulfanylmethyl]phenyl]sulfonyl-2,3-dihydroindole?
The canonical SMILES for 1-[4-methyl-2-[(4-methylphenyl)sulfanylmethyl]phenyl]sulfonyl-2,3-dihydroindole is Cc1ccc(SCc2cc(C)ccc2S(=O)(=O)N2CCc3ccccc32)cc1.
What is the InChIKey of 1-[4-methyl-2-[(4-methylphenyl)sulfanylmethyl]phenyl]sulfonyl-2,3-dihydroindole?
The InChIKey is YWFJPIOJXGYVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO2S2/c1-17-7-10-21(11-8-17)27-16-20-15-18(2)9-12-23(20)28(25,26)24-14-13-19-5-3-4-6-22(19)24/h3-12,15H,13-14,16H2,1-2H3.
What are the key properties of 1-[4-methyl-2-[(4-methylphenyl)sulfanylmethyl]phenyl]sulfonyl-2,3-dihydroindole?
1-[4-methyl-2-[(4-methylphenyl)sulfanylmethyl]phenyl]sulfonyl-2,3-dihydroindole has a molecular weight of 409.58 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-[(4-methylphenyl)sulfanylmethyl]phenyl]sulfonyl-2,3-dihydroindole is sourced from PubChem (CID 174914692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).