4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid

C41H45N3O6 — CID 19085545

About 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid

4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid (PubChem CID 19085545) has the molecular formula C41H45N3O6 and a molecular weight of 675.83 g/mol. Its IUPAC name is 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid
• PubChem CID: 19085545
• Molecular Formula: C41H45N3O6
• Molecular Weight: 675.83 g/mol
• Exact Mass: 675.33
• IUPAC Name: 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid
• SMILES: COc1ccccc1N1CCN(CCCOc2cc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)ccc2OCc2ccc(C)cc2)CC1
• InChI: InChI=1S/C41H45N3O6/c1-30-14-16-31(17-15-30)29-50-38-19-18-32(41(47)34-28-44(21-7-13-40(45)46)35-10-4-3-9-33(34)35)27-39(38)49-26-8-20-42-22-24-43(25-23-42)36-11-5-6-12-37(36)48-2/h3-6,9-12,14-19,27-28H,7-8,13,20-26,29H2,1-2H3,(H,45,46)
• InChIKey: LEDULXVFRNTQTF-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 93.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.83
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid?

The IUPAC name of 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid (CID 19085545) is 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid.

What is the SMILES notation for 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid?

The canonical SMILES for 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid is COc1ccccc1N1CCN(CCCOc2cc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)ccc2OCc2ccc(C)cc2)CC1.

What is the InChIKey of 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid?

The InChIKey is LEDULXVFRNTQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N3O6/c1-30-14-16-31(17-15-30)29-50-38-19-18-32(41(47)34-28-44(21-7-13-40(45)46)35-10-4-3-9-33(34)35)27-39(38)49-26-8-20-42-22-24-43(25-23-42)36-11-5-6-12-37(36)48-2/h3-6,9-12,14-19,27-28H,7-8,13,20-26,29H2,1-2H3,(H,45,46).

What are the key properties of 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid?

4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid has a molecular weight of 675.83 g/mol, XLogP of 7.22, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 19085545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).