[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydroindol-2-yl]-phenylmethanone

C24H18F5NO3S — CID 134960381

IUPAC[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydroindol-2-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3[C@@H](C(F)(F)C(F)(F)F)[C@@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C24H18F5NO3S/c1-15-11-13-17(14-12-15)34(32,33)30-19-10-6-5-9-18(19)20(23(25,26)24(27,28)29)21(30)22(31)16-7-3-2-4-8-16/h2-14,20-21H,1H3/t20-,21-/m1/s1
InChIKeyFQPHSZUPOBYYFX-NHCUHLMSSA-N
MW495.47 g/mol
LogP5.74
Rot. Bonds5

About [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydroindol-2-yl]-phenylmethanone

[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydroindol-2-yl]-phenylmethanone (PubChem CID 134960381) has the molecular formula C24H18F5NO3S and a molecular weight of 495.47 g/mol. Its IUPAC name is [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydroindol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydroindol-2-yl]-phenylmethanone
PubChem CID134960381
Molecular FormulaC24H18F5NO3S
Molecular Weight495.47 g/mol
Exact Mass495.09
IUPAC Name[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydroindol-2-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2c3ccccc3[C@@H](C(F)(F)C(F)(F)F)[C@@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C24H18F5NO3S/c1-15-11-13-17(14-12-15)34(32,33)30-19-10-6-5-9-18(19)20(23(25,26)24(27,28)29)21(30)22(31)16-7-3-2-4-8-16/h2-14,20-21H,1H3/t20-,21-/m1/s1
InChIKeyFQPHSZUPOBYYFX-NHCUHLMSSA-N
XLogP5.74
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.47
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydroindol-2-yl]-phenylmethanone?
The IUPAC name of [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydroindol-2-yl]-phenylmethanone (CID 134960381) is [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydroindol-2-yl]-phenylmethanone.
What is the SMILES notation for [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydroindol-2-yl]-phenylmethanone?
The canonical SMILES for [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydroindol-2-yl]-phenylmethanone is Cc1ccc(S(=O)(=O)N2c3ccccc3[C@@H](C(F)(F)C(F)(F)F)[C@@H]2C(=O)c2ccccc2)cc1.
What is the InChIKey of [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydroindol-2-yl]-phenylmethanone?
The InChIKey is FQPHSZUPOBYYFX-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H18F5NO3S/c1-15-11-13-17(14-12-15)34(32,33)30-19-10-6-5-9-18(19)20(23(25,26)24(27,28)29)21(30)22(31)16-7-3-2-4-8-16/h2-14,20-21H,1H3/t20-,21-/m1/s1.
What are the key properties of [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydroindol-2-yl]-phenylmethanone?
[(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydroindol-2-yl]-phenylmethanone has a molecular weight of 495.47 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-1-(4-methylphenyl)sulfonyl-3-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydroindol-2-yl]-phenylmethanone is sourced from PubChem (CID 134960381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).