ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]hexoxy]benzoyl]indol-1-yl]butanoate

C37H45NO4 — CID 10897067

About ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]hexoxy]benzoyl]indol-1-yl]butanoate

ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]hexoxy]benzoyl]indol-1-yl]butanoate (PubChem CID 10897067) has the molecular formula C37H45NO4 and a molecular weight of 567.77 g/mol. Its IUPAC name is ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]hexoxy]benzoyl]indol-1-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]hexoxy]benzoyl]indol-1-yl]butanoate
• PubChem CID: 10897067
• Molecular Formula: C37H45NO4
• Molecular Weight: 567.77 g/mol
• Exact Mass: 567.33
• IUPAC Name: ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]hexoxy]benzoyl]indol-1-yl]butanoate
• SMILES: CCCCCC(Oc1ccc(C(=O)c2cn(CCCC(=O)OCC)c3ccccc23)cc1)c1ccc(CC(C)C)cc1
• InChI: InChI=1S/C37H45NO4/c1-5-7-8-14-35(29-18-16-28(17-19-29)25-27(3)4)42-31-22-20-30(21-23-31)37(40)33-26-38(24-11-15-36(39)41-6-2)34-13-10-9-12-32(33)34/h9-10,12-13,16-23,26-27,35H,5-8,11,14-15,24-25H2,1-4H3
• InChIKey: MDPOBRKAYBUDFE-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 57.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.77
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]hexoxy]benzoyl]indol-1-yl]butanoate?

The IUPAC name of ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]hexoxy]benzoyl]indol-1-yl]butanoate (CID 10897067) is ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]hexoxy]benzoyl]indol-1-yl]butanoate.

What is the SMILES notation for ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]hexoxy]benzoyl]indol-1-yl]butanoate?

The canonical SMILES for ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]hexoxy]benzoyl]indol-1-yl]butanoate is CCCCCC(Oc1ccc(C(=O)c2cn(CCCC(=O)OCC)c3ccccc23)cc1)c1ccc(CC(C)C)cc1.

What is the InChIKey of ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]hexoxy]benzoyl]indol-1-yl]butanoate?

The InChIKey is MDPOBRKAYBUDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45NO4/c1-5-7-8-14-35(29-18-16-28(17-19-29)25-27(3)4)42-31-22-20-30(21-23-31)37(40)33-26-38(24-11-15-36(39)41-6-2)34-13-10-9-12-32(33)34/h9-10,12-13,16-23,26-27,35H,5-8,11,14-15,24-25H2,1-4H3.

What are the key properties of ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]hexoxy]benzoyl]indol-1-yl]butanoate?

ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]hexoxy]benzoyl]indol-1-yl]butanoate has a molecular weight of 567.77 g/mol, XLogP of 9.11, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]hexoxy]benzoyl]indol-1-yl]butanoate is sourced from PubChem (CID 10897067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).