(2R,3R)-2-[difluoro(phenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindole

C23H18F5NO2S — CID 134960627

IUPAC(2R,3R)-2-[difluoro(phenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindole
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3[C@@H](C(F)(F)F)[C@@H]2C(F)(F)c2ccccc2)cc1
InChIInChI=1S/C23H18F5NO2S/c1-15-11-13-17(14-12-15)32(30,31)29-19-10-6-5-9-18(19)20(23(26,27)28)21(29)22(24,25)16-7-3-2-4-8-16/h2-14,20-21H,1H3/t20-,21-/m1/s1
InChIKeyOEHPXPSIIZIGHP-NHCUHLMSSA-N
MW467.46 g/mol
LogP6.01
Rot. Bonds4

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

(2R,3R)-2-[difluoro(phenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindole (PubChem CID 134960627) has the molecular formula C23H18F5NO2S and a molecular weight of 467.46 g/mol. Its IUPAC name is (2R,3R)-2-[difluoro(phenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindole.

Molecular Properties

Compound Name(2R,3R)-2-[difluoro(phenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindole
PubChem CID134960627
Molecular FormulaC23H18F5NO2S
Molecular Weight467.46 g/mol
Exact Mass467.10
IUPAC Name(2R,3R)-2-[difluoro(phenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindole
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3[C@@H](C(F)(F)F)[C@@H]2C(F)(F)c2ccccc2)cc1
InChIInChI=1S/C23H18F5NO2S/c1-15-11-13-17(14-12-15)32(30,31)29-19-10-6-5-9-18(19)20(23(26,27)28)21(29)22(24,25)16-7-3-2-4-8-16/h2-14,20-21H,1H3/t20-,21-/m1/s1
InChIKeyOEHPXPSIIZIGHP-NHCUHLMSSA-N
XLogP6.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.46
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[difluoro(phenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindole?
The IUPAC name of (2R,3R)-2-[difluoro(phenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindole (CID 134960627) is (2R,3R)-2-[difluoro(phenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindole.
What is the SMILES notation for (2R,3R)-2-[difluoro(phenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindole?
The canonical SMILES for (2R,3R)-2-[difluoro(phenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindole is Cc1ccc(S(=O)(=O)N2c3ccccc3[C@@H](C(F)(F)F)[C@@H]2C(F)(F)c2ccccc2)cc1.
What is the InChIKey of (2R,3R)-2-[difluoro(phenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindole?
The InChIKey is OEHPXPSIIZIGHP-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H18F5NO2S/c1-15-11-13-17(14-12-15)32(30,31)29-19-10-6-5-9-18(19)20(23(26,27)28)21(29)22(24,25)16-7-3-2-4-8-16/h2-14,20-21H,1H3/t20-,21-/m1/s1.
What are the key properties of (2R,3R)-2-[difluoro(phenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindole?
(2R,3R)-2-[difluoro(phenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindole has a molecular weight of 467.46 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[difluoro(phenyl)methyl]-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-2,3-dihydroindole is sourced from PubChem (CID 134960627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).