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

C19H17F3N4O4S — CID 86268584

IUPAC4-(1H-indol-4-yl)-6-(trifluoromethylsulfonylmethyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
SMILESO=S(=O)(Cc1nc(-c2cccc3[nH]ccc23)nc2c1OCC1COCCN21)C(F)(F)F
InChIInChI=1S/C19H17F3N4O4S/c20-19(21,22)31(27,28)10-15-16-18(26-6-7-29-8-11(26)9-30-16)25-17(24-15)13-2-1-3-14-12(13)4-5-23-14/h1-5,11,23H,6-10H2
InChIKeyXCGNXFKEMMMUMN-UHFFFAOYSA-N
MW454.43 g/mol
LogP2.66
Rot. Bonds3

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

4-(1H-indol-4-yl)-6-(trifluoromethylsulfonylmethyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (PubChem CID 86268584) has the molecular formula C19H17F3N4O4S and a molecular weight of 454.43 g/mol. Its IUPAC name is 4-(1H-indol-4-yl)-6-(trifluoromethylsulfonylmethyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene.

Molecular Properties

Compound Name4-(1H-indol-4-yl)-6-(trifluoromethylsulfonylmethyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
PubChem CID86268584
Molecular FormulaC19H17F3N4O4S
Molecular Weight454.43 g/mol
Exact Mass454.09
IUPAC Name4-(1H-indol-4-yl)-6-(trifluoromethylsulfonylmethyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
SMILESO=S(=O)(Cc1nc(-c2cccc3[nH]ccc23)nc2c1OCC1COCCN21)C(F)(F)F
InChIInChI=1S/C19H17F3N4O4S/c20-19(21,22)31(27,28)10-15-16-18(26-6-7-29-8-11(26)9-30-16)25-17(24-15)13-2-1-3-14-12(13)4-5-23-14/h1-5,11,23H,6-10H2
InChIKeyXCGNXFKEMMMUMN-UHFFFAOYSA-N
XLogP2.66
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-4-yl)-6-(trifluoromethylsulfonylmethyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The IUPAC name of 4-(1H-indol-4-yl)-6-(trifluoromethylsulfonylmethyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene (CID 86268584) is 4-(1H-indol-4-yl)-6-(trifluoromethylsulfonylmethyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene.
What is the SMILES notation for 4-(1H-indol-4-yl)-6-(trifluoromethylsulfonylmethyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The canonical SMILES for 4-(1H-indol-4-yl)-6-(trifluoromethylsulfonylmethyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is O=S(=O)(Cc1nc(-c2cccc3[nH]ccc23)nc2c1OCC1COCCN21)C(F)(F)F.
What is the InChIKey of 4-(1H-indol-4-yl)-6-(trifluoromethylsulfonylmethyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
The InChIKey is XCGNXFKEMMMUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O4S/c20-19(21,22)31(27,28)10-15-16-18(26-6-7-29-8-11(26)9-30-16)25-17(24-15)13-2-1-3-14-12(13)4-5-23-14/h1-5,11,23H,6-10H2.
What are the key properties of 4-(1H-indol-4-yl)-6-(trifluoromethylsulfonylmethyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?
4-(1H-indol-4-yl)-6-(trifluoromethylsulfonylmethyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene has a molecular weight of 454.43 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-4-yl)-6-(trifluoromethylsulfonylmethyl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene is sourced from PubChem (CID 86268584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).