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

C39H49NO4 — CID 10864907

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

ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]octoxy]benzoyl]indol-1-yl]butanoate (PubChem CID 10864907) has the molecular formula C39H49NO4 and a molecular weight of 595.82 g/mol. Its IUPAC name is ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]octoxy]benzoyl]indol-1-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]octoxy]benzoyl]indol-1-yl]butanoate
• PubChem CID: 10864907
• Molecular Formula: C39H49NO4
• Molecular Weight: 595.82 g/mol
• Exact Mass: 595.37
• IUPAC Name: ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]octoxy]benzoyl]indol-1-yl]butanoate
• SMILES: CCCCCCCC(Oc1ccc(C(=O)c2cn(CCCC(=O)OCC)c3ccccc23)cc1)c1ccc(CC(C)C)cc1
• InChI: InChI=1S/C39H49NO4/c1-5-7-8-9-10-16-37(31-20-18-30(19-21-31)27-29(3)4)44-33-24-22-32(23-25-33)39(42)35-28-40(26-13-17-38(41)43-6-2)36-15-12-11-14-34(35)36/h11-12,14-15,18-25,28-29,37H,5-10,13,16-17,26-27H2,1-4H3
• InChIKey: MEHAIXNJPBTCER-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 57.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.82
LogP ≤ 5	9.89
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]octoxy]benzoyl]indol-1-yl]butanoate?

The IUPAC name of ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]octoxy]benzoyl]indol-1-yl]butanoate (CID 10864907) is ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]octoxy]benzoyl]indol-1-yl]butanoate.

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

The canonical SMILES for ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]octoxy]benzoyl]indol-1-yl]butanoate is CCCCCCCC(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]octoxy]benzoyl]indol-1-yl]butanoate?

The InChIKey is MEHAIXNJPBTCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49NO4/c1-5-7-8-9-10-16-37(31-20-18-30(19-21-31)27-29(3)4)44-33-24-22-32(23-25-33)39(42)35-28-40(26-13-17-38(41)43-6-2)36-15-12-11-14-34(35)36/h11-12,14-15,18-25,28-29,37H,5-10,13,16-17,26-27H2,1-4H3.

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

ethyl 4-[3-[4-[1-[4-(2-methylpropyl)phenyl]octoxy]benzoyl]indol-1-yl]butanoate has a molecular weight of 595.82 g/mol, XLogP of 9.89, 18 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]octoxy]benzoyl]indol-1-yl]butanoate is sourced from PubChem (CID 10864907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).