1-[5-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone

C25H24F3N3O3S — CID 91580945

About 1-[5-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone

1-[5-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 91580945) has the molecular formula C25H24F3N3O3S and a molecular weight of 503.55 g/mol. Its IUPAC name is 1-[5-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
• PubChem CID: 91580945
• Molecular Formula: C25H24F3N3O3S
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.15
• IUPAC Name: 1-[5-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
• SMILES: CC(=O)N1CCc2cc(S(=O)(=O)n3cc(C4=CCNC(C)C4)c4cc(C(F)(F)F)ccc43)ccc21
• InChI: InChI=1S/C25H24F3N3O3S/c1-15-11-17(7-9-29-15)22-14-31(24-5-3-19(13-21(22)24)25(26,27)28)35(33,34)20-4-6-23-18(12-20)8-10-30(23)16(2)32/h3-7,12-15,29H,8-11H2,1-2H3
• InChIKey: ORVWFXIDIOFDKS-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?

The IUPAC name of 1-[5-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone (CID 91580945) is 1-[5-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone.

What is the SMILES notation for 1-[5-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?

The canonical SMILES for 1-[5-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1CCc2cc(S(=O)(=O)n3cc(C4=CCNC(C)C4)c4cc(C(F)(F)F)ccc43)ccc21.

What is the InChIKey of 1-[5-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?

The InChIKey is ORVWFXIDIOFDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O3S/c1-15-11-17(7-9-29-15)22-14-31(24-5-3-19(13-21(22)24)25(26,27)28)35(33,34)20-4-6-23-18(12-20)8-10-30(23)16(2)32/h3-7,12-15,29H,8-11H2,1-2H3.

What are the key properties of 1-[5-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?

1-[5-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 503.55 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-(2-methyl-1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 91580945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).