5-methyl-1-(4-methylphenyl)sulfonyl-2-(2,2,2-trifluoroethyl)-2,3-dihydroindole

C18H18F3NO2S — CID 135031007

IUPAC5-methyl-1-(4-methylphenyl)sulfonyl-2-(2,2,2-trifluoroethyl)-2,3-dihydroindole
SMILESCc1ccc(S(=O)(=O)N2c3ccc(C)cc3CC2CC(F)(F)F)cc1
InChIInChI=1S/C18H18F3NO2S/c1-12-3-6-16(7-4-12)25(23,24)22-15(11-18(19,20)21)10-14-9-13(2)5-8-17(14)22/h3-9,15H,10-11H2,1-2H3
InChIKeyAADMUDBAPFVEPE-UHFFFAOYSA-N
MW369.41 g/mol
LogP4.38
Rot. Bonds3

About 5-methyl-1-(4-methylphenyl)sulfonyl-2-(2,2,2-trifluoroethyl)-2,3-dihydroindole

5-methyl-1-(4-methylphenyl)sulfonyl-2-(2,2,2-trifluoroethyl)-2,3-dihydroindole (PubChem CID 135031007) has the molecular formula C18H18F3NO2S and a molecular weight of 369.41 g/mol. Its IUPAC name is 5-methyl-1-(4-methylphenyl)sulfonyl-2-(2,2,2-trifluoroethyl)-2,3-dihydroindole.

Molecular Properties

Compound Name5-methyl-1-(4-methylphenyl)sulfonyl-2-(2,2,2-trifluoroethyl)-2,3-dihydroindole
PubChem CID135031007
Molecular FormulaC18H18F3NO2S
Molecular Weight369.41 g/mol
Exact Mass369.10
IUPAC Name5-methyl-1-(4-methylphenyl)sulfonyl-2-(2,2,2-trifluoroethyl)-2,3-dihydroindole
SMILESCc1ccc(S(=O)(=O)N2c3ccc(C)cc3CC2CC(F)(F)F)cc1
InChIInChI=1S/C18H18F3NO2S/c1-12-3-6-16(7-4-12)25(23,24)22-15(11-18(19,20)21)10-14-9-13(2)5-8-17(14)22/h3-9,15H,10-11H2,1-2H3
InChIKeyAADMUDBAPFVEPE-UHFFFAOYSA-N
XLogP4.38
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-methylphenyl)sulfonyl-2-(2,2,2-trifluoroethyl)-2,3-dihydroindole?
The IUPAC name of 5-methyl-1-(4-methylphenyl)sulfonyl-2-(2,2,2-trifluoroethyl)-2,3-dihydroindole (CID 135031007) is 5-methyl-1-(4-methylphenyl)sulfonyl-2-(2,2,2-trifluoroethyl)-2,3-dihydroindole.
What is the SMILES notation for 5-methyl-1-(4-methylphenyl)sulfonyl-2-(2,2,2-trifluoroethyl)-2,3-dihydroindole?
The canonical SMILES for 5-methyl-1-(4-methylphenyl)sulfonyl-2-(2,2,2-trifluoroethyl)-2,3-dihydroindole is Cc1ccc(S(=O)(=O)N2c3ccc(C)cc3CC2CC(F)(F)F)cc1.
What is the InChIKey of 5-methyl-1-(4-methylphenyl)sulfonyl-2-(2,2,2-trifluoroethyl)-2,3-dihydroindole?
The InChIKey is AADMUDBAPFVEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO2S/c1-12-3-6-16(7-4-12)25(23,24)22-15(11-18(19,20)21)10-14-9-13(2)5-8-17(14)22/h3-9,15H,10-11H2,1-2H3.
What are the key properties of 5-methyl-1-(4-methylphenyl)sulfonyl-2-(2,2,2-trifluoroethyl)-2,3-dihydroindole?
5-methyl-1-(4-methylphenyl)sulfonyl-2-(2,2,2-trifluoroethyl)-2,3-dihydroindole has a molecular weight of 369.41 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-methylphenyl)sulfonyl-2-(2,2,2-trifluoroethyl)-2,3-dihydroindole is sourced from PubChem (CID 135031007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).