N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide

C28H26F3N3O2S — CID 5067210

About N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide

N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 5067210) has the molecular formula C28H26F3N3O2S and a molecular weight of 525.60 g/mol. Its IUPAC name is N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 5067210
• Molecular Formula: C28H26F3N3O2S
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.17
• IUPAC Name: N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1cccc(NC(=O)CSc2cn(CCNC(=O)c3cccc(C(F)(F)F)c3)c3ccccc23)c1C
• InChI: InChI=1S/C28H26F3N3O2S/c1-18-7-5-11-23(19(18)2)33-26(35)17-37-25-16-34(24-12-4-3-10-22(24)25)14-13-32-27(36)20-8-6-9-21(15-20)28(29,30)31/h3-12,15-16H,13-14,17H2,1-2H3,(H,32,36)(H,33,35)
• InChIKey: TZKIEWMKFMQVSR-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 63.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide (CID 5067210) is N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide is Cc1cccc(NC(=O)CSc2cn(CCNC(=O)c3cccc(C(F)(F)F)c3)c3ccccc23)c1C.

What is the InChIKey of N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is TZKIEWMKFMQVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O2S/c1-18-7-5-11-23(19(18)2)33-26(35)17-37-25-16-34(24-12-4-3-10-22(24)25)14-13-32-27(36)20-8-6-9-21(15-20)28(29,30)31/h3-12,15-16H,13-14,17H2,1-2H3,(H,32,36)(H,33,35).

What are the key properties of N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide?

N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 525.60 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 5067210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).