[3-[1-ethyl-5-[3-hydroxy-5-(7-oxoheptyl)phenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

C36H44N2O5 — CID 166115835

About [3-[1-ethyl-5-[3-hydroxy-5-(7-oxoheptyl)phenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate

[3-[1-ethyl-5-[3-hydroxy-5-(7-oxoheptyl)phenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 166115835) has the molecular formula C36H44N2O5 and a molecular weight of 584.76 g/mol. Its IUPAC name is [3-[1-ethyl-5-[3-hydroxy-5-(7-oxoheptyl)phenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate.

Molecular Properties

• Compound Name: [3-[1-ethyl-5-[3-hydroxy-5-(7-oxoheptyl)phenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• PubChem CID: 166115835
• Molecular Formula: C36H44N2O5
• Molecular Weight: 584.76 g/mol
• Exact Mass: 584.33
• IUPAC Name: [3-[1-ethyl-5-[3-hydroxy-5-(7-oxoheptyl)phenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
• SMILES: CCn1c(-c2cccnc2COC)c(CC(C)(C)COC=O)c2cc(-c3cc(O)cc(CCCCCCC=O)c3)ccc21
• InChI: InChI=1S/C36H44N2O5/c1-5-38-34-15-14-27(28-18-26(19-29(41)20-28)12-9-7-6-8-10-17-39)21-31(34)32(22-36(2,3)24-43-25-40)35(38)30-13-11-16-37-33(30)23-42-4/h11,13-21,25,41H,5-10,12,22-24H2,1-4H3
• InChIKey: KIVHXLMNOKIPAK-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 90.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.76
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[1-ethyl-5-[3-hydroxy-5-(7-oxoheptyl)phenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The IUPAC name of [3-[1-ethyl-5-[3-hydroxy-5-(7-oxoheptyl)phenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate (CID 166115835) is [3-[1-ethyl-5-[3-hydroxy-5-(7-oxoheptyl)phenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate.

What is the SMILES notation for [3-[1-ethyl-5-[3-hydroxy-5-(7-oxoheptyl)phenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The canonical SMILES for [3-[1-ethyl-5-[3-hydroxy-5-(7-oxoheptyl)phenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is CCn1c(-c2cccnc2COC)c(CC(C)(C)COC=O)c2cc(-c3cc(O)cc(CCCCCCC=O)c3)ccc21.

What is the InChIKey of [3-[1-ethyl-5-[3-hydroxy-5-(7-oxoheptyl)phenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

The InChIKey is KIVHXLMNOKIPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O5/c1-5-38-34-15-14-27(28-18-26(19-29(41)20-28)12-9-7-6-8-10-17-39)21-31(34)32(22-36(2,3)24-43-25-40)35(38)30-13-11-16-37-33(30)23-42-4/h11,13-21,25,41H,5-10,12,22-24H2,1-4H3.

What are the key properties of [3-[1-ethyl-5-[3-hydroxy-5-(7-oxoheptyl)phenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate?

[3-[1-ethyl-5-[3-hydroxy-5-(7-oxoheptyl)phenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 584.76 g/mol, XLogP of 7.68, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-ethyl-5-[3-hydroxy-5-(7-oxoheptyl)phenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 166115835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).