(E)-3-[4-[[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-methylprop-2-enamide

C38H40N6O6 — CID 167565743

About (E)-3-[4-[[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-methylprop-2-enamide

(E)-3-[4-[[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-methylprop-2-enamide (PubChem CID 167565743) has the molecular formula C38H40N6O6 and a molecular weight of 676.77 g/mol. Its IUPAC name is (E)-3-[4-[[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-[[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-methylprop-2-enamide
• PubChem CID: 167565743
• Molecular Formula: C38H40N6O6
• Molecular Weight: 676.77 g/mol
• Exact Mass: 676.30
• IUPAC Name: (E)-3-[4-[[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-methylprop-2-enamide
• SMILES: CNC(=O)/C=C/c1ccc(CN(CCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCc2c[nH]c3ccccc23)cc1
• InChI: InChI=1S/C38H40N6O6/c1-39-33(45)15-13-25-9-11-26(12-10-25)24-43(19-17-27-23-41-30-7-3-2-5-28(27)30)20-22-50-21-18-40-31-8-4-6-29-35(31)38(49)44(37(29)48)32-14-16-34(46)42-36(32)47/h2-13,15,23,32,40-41H,14,16-22,24H2,1H3,(H,39,45)(H,42,46,47)/b15-13+
• InChIKey: NQYMNAHKFVTXJT-FYWRMAATSA-N
• XLogP: 3.50
• TPSA: 152.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.77
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-methylprop-2-enamide?

The IUPAC name of (E)-3-[4-[[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-methylprop-2-enamide (CID 167565743) is (E)-3-[4-[[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-methylprop-2-enamide.

What is the SMILES notation for (E)-3-[4-[[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-methylprop-2-enamide?

The canonical SMILES for (E)-3-[4-[[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-methylprop-2-enamide is CNC(=O)/C=C/c1ccc(CN(CCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CCc2c[nH]c3ccccc23)cc1.

What is the InChIKey of (E)-3-[4-[[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-methylprop-2-enamide?

The InChIKey is NQYMNAHKFVTXJT-FYWRMAATSA-N. The full InChI is InChI=1S/C38H40N6O6/c1-39-33(45)15-13-25-9-11-26(12-10-25)24-43(19-17-27-23-41-30-7-3-2-5-28(27)30)20-22-50-21-18-40-31-8-4-6-29-35(31)38(49)44(37(29)48)32-14-16-34(46)42-36(32)47/h2-13,15,23,32,40-41H,14,16-22,24H2,1H3,(H,39,45)(H,42,46,47)/b15-13+.

What are the key properties of (E)-3-[4-[[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-methylprop-2-enamide?

(E)-3-[4-[[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-methylprop-2-enamide has a molecular weight of 676.77 g/mol, XLogP of 3.50, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 167565743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).