N-[2-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide

C28H26F3N3O4S — CID 4581407

About N-[2-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide

N-[2-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 4581407) has the molecular formula C28H26F3N3O4S and a molecular weight of 557.59 g/mol. Its IUPAC name is N-[2-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 4581407
• Molecular Formula: C28H26F3N3O4S
• Molecular Weight: 557.59 g/mol
• Exact Mass: 557.16
• IUPAC Name: N-[2-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide
• SMILES: COc1ccc(NC(=O)CSc2cn(CCNC(=O)c3cccc(C(F)(F)F)c3)c3ccccc23)c(OC)c1
• InChI: InChI=1S/C28H26F3N3O4S/c1-37-20-10-11-22(24(15-20)38-2)33-26(35)17-39-25-16-34(23-9-4-3-8-21(23)25)13-12-32-27(36)18-6-5-7-19(14-18)28(29,30)31/h3-11,14-16H,12-13,17H2,1-2H3,(H,32,36)(H,33,35)
• InChIKey: IKUXMYMHWRNDHM-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.59
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide (CID 4581407) is N-[2-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide is COc1ccc(NC(=O)CSc2cn(CCNC(=O)c3cccc(C(F)(F)F)c3)c3ccccc23)c(OC)c1.

What is the InChIKey of N-[2-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is IKUXMYMHWRNDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O4S/c1-37-20-10-11-22(24(15-20)38-2)33-26(35)17-39-25-16-34(23-9-4-3-8-21(23)25)13-12-32-27(36)18-6-5-7-19(14-18)28(29,30)31/h3-11,14-16H,12-13,17H2,1-2H3,(H,32,36)(H,33,35).

What are the key properties of N-[2-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide?

N-[2-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 557.59 g/mol, XLogP of 5.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 4581407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).