[2-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxo-6-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]hexanoyl] 4-chlorobenzoate

C38H44ClN3O6 — CID 54198250

About [2-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxo-6-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]hexanoyl] 4-chlorobenzoate

[2-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxo-6-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]hexanoyl] 4-chlorobenzoate (PubChem CID 54198250) has the molecular formula C38H44ClN3O6 and a molecular weight of 674.24 g/mol. Its IUPAC name is [2-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxo-6-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]hexanoyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [2-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxo-6-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]hexanoyl] 4-chlorobenzoate
• PubChem CID: 54198250
• Molecular Formula: C38H44ClN3O6
• Molecular Weight: 674.24 g/mol
• Exact Mass: 673.29
• IUPAC Name: [2-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxo-6-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]hexanoyl] 4-chlorobenzoate
• SMILES: COc1ccc2[nH]c(C)c(C(CCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)C(=O)OC(=O)c3ccc(Cl)cc3)c2c1
• InChI: InChI=1S/C38H44ClN3O6/c1-26-36(33-24-30(46-2)17-18-34(33)41-26)32(38(45)48-37(44)28-13-15-29(39)16-14-28)11-7-12-35(43)40-19-8-22-47-31-10-6-9-27(23-31)25-42-20-4-3-5-21-42/h6,9-10,13-18,23-24,32,41H,3-5,7-8,11-12,19-22,25H2,1-2H3,(H,40,43)
• InChIKey: PNJSKMBHDOLALS-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 109.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.24
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxo-6-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]hexanoyl] 4-chlorobenzoate?

The IUPAC name of [2-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxo-6-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]hexanoyl] 4-chlorobenzoate (CID 54198250) is [2-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxo-6-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]hexanoyl] 4-chlorobenzoate.

What is the SMILES notation for [2-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxo-6-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]hexanoyl] 4-chlorobenzoate?

The canonical SMILES for [2-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxo-6-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]hexanoyl] 4-chlorobenzoate is COc1ccc2[nH]c(C)c(C(CCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)C(=O)OC(=O)c3ccc(Cl)cc3)c2c1.

What is the InChIKey of [2-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxo-6-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]hexanoyl] 4-chlorobenzoate?

The InChIKey is PNJSKMBHDOLALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44ClN3O6/c1-26-36(33-24-30(46-2)17-18-34(33)41-26)32(38(45)48-37(44)28-13-15-29(39)16-14-28)11-7-12-35(43)40-19-8-22-47-31-10-6-9-27(23-31)25-42-20-4-3-5-21-42/h6,9-10,13-18,23-24,32,41H,3-5,7-8,11-12,19-22,25H2,1-2H3,(H,40,43).

What are the key properties of [2-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxo-6-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]hexanoyl] 4-chlorobenzoate?

[2-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxo-6-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]hexanoyl] 4-chlorobenzoate has a molecular weight of 674.24 g/mol, XLogP of 7.35, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxo-6-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]hexanoyl] 4-chlorobenzoate is sourced from PubChem (CID 54198250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).