1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-methyl-2,3-dihydroindole

C19H17F6NO4S — CID 5170108

IUPAC1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-methyl-2,3-dihydroindole
SMILESCC1Cc2ccccc2N1S(=O)(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIInChI=1S/C19H17F6NO4S/c1-12-8-13-4-2-3-5-15(13)26(12)31(27,28)17-9-14(29-10-18(20,21)22)6-7-16(17)30-11-19(23,24)25/h2-7,9,12H,8,10-11H2,1H3
InChIKeyQFZBYRJFDNPDJD-UHFFFAOYSA-N
MW469.40 g/mol
LogP4.71
Rot. Bonds6

About 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-methyl-2,3-dihydroindole

1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-methyl-2,3-dihydroindole (PubChem CID 5170108) has the molecular formula C19H17F6NO4S and a molecular weight of 469.40 g/mol. Its IUPAC name is 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-methyl-2,3-dihydroindole.

Molecular Properties

Compound Name1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-methyl-2,3-dihydroindole
PubChem CID5170108
Molecular FormulaC19H17F6NO4S
Molecular Weight469.40 g/mol
Exact Mass469.08
IUPAC Name1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-methyl-2,3-dihydroindole
SMILESCC1Cc2ccccc2N1S(=O)(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIInChI=1S/C19H17F6NO4S/c1-12-8-13-4-2-3-5-15(13)26(12)31(27,28)17-9-14(29-10-18(20,21)22)6-7-16(17)30-11-19(23,24)25/h2-7,9,12H,8,10-11H2,1H3
InChIKeyQFZBYRJFDNPDJD-UHFFFAOYSA-N
XLogP4.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.40
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-methyl-2,3-dihydroindole?
The IUPAC name of 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-methyl-2,3-dihydroindole (CID 5170108) is 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-methyl-2,3-dihydroindole.
What is the SMILES notation for 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-methyl-2,3-dihydroindole?
The canonical SMILES for 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-methyl-2,3-dihydroindole is CC1Cc2ccccc2N1S(=O)(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F.
What is the InChIKey of 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-methyl-2,3-dihydroindole?
The InChIKey is QFZBYRJFDNPDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6NO4S/c1-12-8-13-4-2-3-5-15(13)26(12)31(27,28)17-9-14(29-10-18(20,21)22)6-7-16(17)30-11-19(23,24)25/h2-7,9,12H,8,10-11H2,1H3.
What are the key properties of 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-methyl-2,3-dihydroindole?
1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-methyl-2,3-dihydroindole has a molecular weight of 469.40 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]sulfonyl-2-methyl-2,3-dihydroindole is sourced from PubChem (CID 5170108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).