N-[2-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide

C27H27N3O2S — CID 4161093

About N-[2-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide

N-[2-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide (PubChem CID 4161093) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[2-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
• PubChem CID: 4161093
• Molecular Formula: C27H27N3O2S
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.18
• IUPAC Name: N-[2-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
• SMILES: Cc1cc(C)cc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3)c3ccccc23)c1
• InChI: InChI=1S/C27H27N3O2S/c1-19-14-20(2)16-22(15-19)29-26(31)18-33-25-17-30(24-11-7-6-10-23(24)25)13-12-28-27(32)21-8-4-3-5-9-21/h3-11,14-17H,12-13,18H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: DEYWPVKTQZZMTK-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 63.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?

The IUPAC name of N-[2-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide (CID 4161093) is N-[2-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide.

What is the SMILES notation for N-[2-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?

The canonical SMILES for N-[2-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide is Cc1cc(C)cc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3)c3ccccc23)c1.

What is the InChIKey of N-[2-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?

The InChIKey is DEYWPVKTQZZMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-19-14-20(2)16-22(15-19)29-26(31)18-33-25-17-30(24-11-7-6-10-23(24)25)13-12-28-27(32)21-8-4-3-5-9-21/h3-11,14-17H,12-13,18H2,1-2H3,(H,28,32)(H,29,31).

What are the key properties of N-[2-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide?

N-[2-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide has a molecular weight of 457.60 g/mol, XLogP of 5.42, 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-(3,5-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide is sourced from PubChem (CID 4161093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).