ethanimidoyl 4-[3-[4-(1-methyl-2,3-dihydroindol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate

C28H34N4O3 — CID 142029398

About ethanimidoyl 4-[3-[4-(1-methyl-2,3-dihydroindol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate

ethanimidoyl 4-[3-[4-(1-methyl-2,3-dihydroindol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate (PubChem CID 142029398) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is ethanimidoyl 4-[3-[4-(1-methyl-2,3-dihydroindol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate.

Molecular Properties

• Compound Name: ethanimidoyl 4-[3-[4-(1-methyl-2,3-dihydroindol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate
• PubChem CID: 142029398
• Molecular Formula: C28H34N4O3
• Molecular Weight: 474.61 g/mol
• Exact Mass: 474.26
• IUPAC Name: ethanimidoyl 4-[3-[4-(1-methyl-2,3-dihydroindol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate
• SMILES: [H]/N=C(\O/C(C)=N/[H])c1cc2c(OCCCN3CCC(c4ccc5c(c4)CCN5C)CC3)cccc2o1
• InChI: InChI=1S/C28H34N4O3/c1-19(29)34-28(30)27-18-23-25(5-3-6-26(23)35-27)33-16-4-12-32-14-10-20(11-15-32)21-7-8-24-22(17-21)9-13-31(24)2/h3,5-8,17-18,20,29-30H,4,9-16H2,1-2H3/b29-19+,30-28-
• InChIKey: MBQSHVGCEQTSSC-AKMUCKKWSA-N
• XLogP: 5.41
• TPSA: 85.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.61
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethanimidoyl 4-[3-[4-(1-methyl-2,3-dihydroindol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate?

The IUPAC name of ethanimidoyl 4-[3-[4-(1-methyl-2,3-dihydroindol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate (CID 142029398) is ethanimidoyl 4-[3-[4-(1-methyl-2,3-dihydroindol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate.

What is the SMILES notation for ethanimidoyl 4-[3-[4-(1-methyl-2,3-dihydroindol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate?

The canonical SMILES for ethanimidoyl 4-[3-[4-(1-methyl-2,3-dihydroindol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate is [H]/N=C(\O/C(C)=N/[H])c1cc2c(OCCCN3CCC(c4ccc5c(c4)CCN5C)CC3)cccc2o1.

What is the InChIKey of ethanimidoyl 4-[3-[4-(1-methyl-2,3-dihydroindol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate?

The InChIKey is MBQSHVGCEQTSSC-AKMUCKKWSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-19(29)34-28(30)27-18-23-25(5-3-6-26(23)35-27)33-16-4-12-32-14-10-20(11-15-32)21-7-8-24-22(17-21)9-13-31(24)2/h3,5-8,17-18,20,29-30H,4,9-16H2,1-2H3/b29-19+,30-28-.

What are the key properties of ethanimidoyl 4-[3-[4-(1-methyl-2,3-dihydroindol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate?

ethanimidoyl 4-[3-[4-(1-methyl-2,3-dihydroindol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate has a molecular weight of 474.61 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethanimidoyl 4-[3-[4-(1-methyl-2,3-dihydroindol-5-yl)piperidin-1-yl]propoxy]-1-benzofuran-2-carboximidate is sourced from PubChem (CID 142029398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).