(10S)-6-(2-methylsulfonylpropan-2-yl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene

C22H23F3N4O4S — CID 86270009

IUPAC(10S)-6-(2-methylsulfonylpropan-2-yl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
SMILESCC(C)(c1nc(-c2cc(C(F)(F)F)cc3[nH]ccc23)nc2c1OC[C@@H]1COCCN21)S(C)(=O)=O
InChIInChI=1S/C22H23F3N4O4S/c1-21(2,34(3,30)31)18-17-20(29-6-7-32-10-13(29)11-33-17)28-19(27-18)15-8-12(22(23,24)25)9-16-14(15)4-5-26-16/h4-5,8-9,13,26H,6-7,10-11H2,1-3H3/t13-/m0/s1
InChIKeyQYYHJFSIMZHCEP-ZDUSSCGKSA-N
MW496.51 g/mol
LogP3.52
Rot. Bonds3

About (10S)-6-(2-methylsulfonylpropan-2-yl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene

(10S)-6-(2-methylsulfonylpropan-2-yl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (PubChem CID 86270009) has the molecular formula C22H23F3N4O4S and a molecular weight of 496.51 g/mol. Its IUPAC name is (10S)-6-(2-methylsulfonylpropan-2-yl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene.

Molecular Properties

Compound Name(10S)-6-(2-methylsulfonylpropan-2-yl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
PubChem CID86270009
Molecular FormulaC22H23F3N4O4S
Molecular Weight496.51 g/mol
Exact Mass496.14
IUPAC Name(10S)-6-(2-methylsulfonylpropan-2-yl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
SMILESCC(C)(c1nc(-c2cc(C(F)(F)F)cc3[nH]ccc23)nc2c1OC[C@@H]1COCCN21)S(C)(=O)=O
InChIInChI=1S/C22H23F3N4O4S/c1-21(2,34(3,30)31)18-17-20(29-6-7-32-10-13(29)11-33-17)28-19(27-18)15-8-12(22(23,24)25)9-16-14(15)4-5-26-16/h4-5,8-9,13,26H,6-7,10-11H2,1-3H3/t13-/m0/s1
InChIKeyQYYHJFSIMZHCEP-ZDUSSCGKSA-N
XLogP3.52
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (10S)-6-(2-methylsulfonylpropan-2-yl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S)-6-(2-methylsulfonylpropan-2-yl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The IUPAC name of (10S)-6-(2-methylsulfonylpropan-2-yl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (CID 86270009) is (10S)-6-(2-methylsulfonylpropan-2-yl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene.
What is the SMILES notation for (10S)-6-(2-methylsulfonylpropan-2-yl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The canonical SMILES for (10S)-6-(2-methylsulfonylpropan-2-yl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is CC(C)(c1nc(-c2cc(C(F)(F)F)cc3[nH]ccc23)nc2c1OC[C@@H]1COCCN21)S(C)(=O)=O.
What is the InChIKey of (10S)-6-(2-methylsulfonylpropan-2-yl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The InChIKey is QYYHJFSIMZHCEP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23F3N4O4S/c1-21(2,34(3,30)31)18-17-20(29-6-7-32-10-13(29)11-33-17)28-19(27-18)15-8-12(22(23,24)25)9-16-14(15)4-5-26-16/h4-5,8-9,13,26H,6-7,10-11H2,1-3H3/t13-/m0/s1.
What are the key properties of (10S)-6-(2-methylsulfonylpropan-2-yl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
(10S)-6-(2-methylsulfonylpropan-2-yl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene has a molecular weight of 496.51 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-6-(2-methylsulfonylpropan-2-yl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is sourced from PubChem (CID 86270009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).