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

C37H42ClN3O6 — CID 54074837

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

[2-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxo-6-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]hexanoyl] 4-chlorobenzoate (PubChem CID 54074837) has the molecular formula C37H42ClN3O6 and a molecular weight of 660.21 g/mol. Its IUPAC name is [2-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxo-6-[3-[3-(pyrrolidin-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-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]hexanoyl] 4-chlorobenzoate
• PubChem CID: 54074837
• Molecular Formula: C37H42ClN3O6
• Molecular Weight: 660.21 g/mol
• Exact Mass: 659.28
• IUPAC Name: [2-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxo-6-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]hexanoyl] 4-chlorobenzoate
• SMILES: COc1ccc2[nH]c(C)c(C(CCCC(=O)NCCCOc3cccc(CN4CCCC4)c3)C(=O)OC(=O)c3ccc(Cl)cc3)c2c1
• InChI: InChI=1S/C37H42ClN3O6/c1-25-35(32-23-29(45-2)16-17-33(32)40-25)31(37(44)47-36(43)27-12-14-28(38)15-13-27)10-6-11-34(42)39-18-7-21-46-30-9-5-8-26(22-30)24-41-19-3-4-20-41/h5,8-9,12-17,22-23,31,40H,3-4,6-7,10-11,18-21,24H2,1-2H3,(H,39,42)
• InChIKey: MIYMISSGUWEHMT-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 109.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.21
LogP ≤ 5	6.96
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-(pyrrolidin-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-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]hexanoyl] 4-chlorobenzoate (CID 54074837) is [2-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxo-6-[3-[3-(pyrrolidin-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-(pyrrolidin-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-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]hexanoyl] 4-chlorobenzoate is COc1ccc2[nH]c(C)c(C(CCCC(=O)NCCCOc3cccc(CN4CCCC4)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-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]hexanoyl] 4-chlorobenzoate?

The InChIKey is MIYMISSGUWEHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClN3O6/c1-25-35(32-23-29(45-2)16-17-33(32)40-25)31(37(44)47-36(43)27-12-14-28(38)15-13-27)10-6-11-34(42)39-18-7-21-46-30-9-5-8-26(22-30)24-41-19-3-4-20-41/h5,8-9,12-17,22-23,31,40H,3-4,6-7,10-11,18-21,24H2,1-2H3,(H,39,42).

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

[2-(5-methoxy-2-methyl-1H-indol-3-yl)-6-oxo-6-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]hexanoyl] 4-chlorobenzoate has a molecular weight of 660.21 g/mol, XLogP of 6.96, 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-(pyrrolidin-1-ylmethyl)phenoxy]propylamino]hexanoyl] 4-chlorobenzoate is sourced from PubChem (CID 54074837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).