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

C23H23F3N4O4S — CID 123406585

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

6-(1-methylsulfonylcyclobutyl)-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 123406585) has the molecular formula C23H23F3N4O4S and a molecular weight of 508.52 g/mol. Its IUPAC name is 6-(1-methylsulfonylcyclobutyl)-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: 6-(1-methylsulfonylcyclobutyl)-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: 123406585
• Molecular Formula: C23H23F3N4O4S
• Molecular Weight: 508.52 g/mol
• Exact Mass: 508.14
• IUPAC Name: 6-(1-methylsulfonylcyclobutyl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
• SMILES: CS(=O)(=O)C1(c2nc(-c3cc(C(F)(F)F)cc4[nH]ccc34)nc3c2OCC2COCCN32)CCC1
• InChI: InChI=1S/C23H23F3N4O4S/c1-35(31,32)22(4-2-5-22)19-18-21(30-7-8-33-11-14(30)12-34-18)29-20(28-19)16-9-13(23(24,25)26)10-17-15(16)3-6-27-17/h3,6,9-10,14,27H,2,4-5,7-8,11-12H2,1H3
• InChIKey: ABSYOVABXRUJEW-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.52
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(1-methylsulfonylcyclobutyl)-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 6-(1-methylsulfonylcyclobutyl)-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 123406585) is 6-(1-methylsulfonylcyclobutyl)-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 6-(1-methylsulfonylcyclobutyl)-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 6-(1-methylsulfonylcyclobutyl)-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 CS(=O)(=O)C1(c2nc(-c3cc(C(F)(F)F)cc4[nH]ccc34)nc3c2OCC2COCCN32)CCC1.

What is the InChIKey of 6-(1-methylsulfonylcyclobutyl)-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 ABSYOVABXRUJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O4S/c1-35(31,32)22(4-2-5-22)19-18-21(30-7-8-33-11-14(30)12-34-18)29-20(28-19)16-9-13(23(24,25)26)10-17-15(16)3-6-27-17/h3,6,9-10,14,27H,2,4-5,7-8,11-12H2,1H3.

What are the key properties of 6-(1-methylsulfonylcyclobutyl)-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene?

6-(1-methylsulfonylcyclobutyl)-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 508.52 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-methylsulfonylcyclobutyl)-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 123406585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).