(E)-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide

C35H31N7O8 — CID 171106499

About (E)-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide

(E)-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide (PubChem CID 171106499) has the molecular formula C35H31N7O8 and a molecular weight of 677.67 g/mol. Its IUPAC name is (E)-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide.

Molecular Properties

• Compound Name: (E)-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide
• PubChem CID: 171106499
• Molecular Formula: C35H31N7O8
• Molecular Weight: 677.67 g/mol
• Exact Mass: 677.22
• IUPAC Name: (E)-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide
• SMILES: O=C(/C=C/C(=O)Nc1ccc(NC(=O)Nc2ccc3[nH]ccc3c2)cc1)NCCCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C35H31N7O8/c43-29(12-13-30(44)38-21-2-4-22(5-3-21)39-35(49)40-23-6-9-27-20(18-23)14-16-36-27)37-15-1-17-50-24-7-8-25-26(19-24)34(48)42(33(25)47)28-10-11-31(45)41-32(28)46/h2-9,12-14,16,18-19,28,36H,1,10-11,15,17H2,(H,37,43)(H,38,44)(H2,39,40,49)(H,41,45,46)/b13-12+
• InChIKey: FJBPIZMLSAONLY-OUKQBFOZSA-N
• XLogP: 3.29
• TPSA: 207.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.67
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	6
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)-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide?

The IUPAC name of (E)-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide (CID 171106499) is (E)-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide.

What is the SMILES notation for (E)-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide?

The canonical SMILES for (E)-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide is O=C(/C=C/C(=O)Nc1ccc(NC(=O)Nc2ccc3[nH]ccc3c2)cc1)NCCCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of (E)-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide?

The InChIKey is FJBPIZMLSAONLY-OUKQBFOZSA-N. The full InChI is InChI=1S/C35H31N7O8/c43-29(12-13-30(44)38-21-2-4-22(5-3-21)39-35(49)40-23-6-9-27-20(18-23)14-16-36-27)37-15-1-17-50-24-7-8-25-26(19-24)34(48)42(33(25)47)28-10-11-31(45)41-32(28)46/h2-9,12-14,16,18-19,28,36H,1,10-11,15,17H2,(H,37,43)(H,38,44)(H2,39,40,49)(H,41,45,46)/b13-12+.

What are the key properties of (E)-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide?

(E)-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide has a molecular weight of 677.67 g/mol, XLogP of 3.29, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl]-N'-[4-(1H-indol-5-ylcarbamoylamino)phenyl]but-2-enediamide is sourced from PubChem (CID 171106499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).