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

C41H45N3O6 — CID 19085521

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

4-[3-[3-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoic acid (PubChem CID 19085521) has the molecular formula C41H45N3O6 and a molecular weight of 675.83 g/mol. Its IUPAC name is 4-[3-[3-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[3-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoic acid
• PubChem CID: 19085521
• Molecular Formula: C41H45N3O6
• Molecular Weight: 675.83 g/mol
• Exact Mass: 675.33
• IUPAC Name: 4-[3-[3-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoic acid
• SMILES: COc1cc(C(=O)c2cn(CCCC(=O)O)c3ccccc23)ccc1OC(CCN1CCN(c2ccccc2OC)CC1)c1ccc(C)cc1
• InChI: InChI=1S/C41H45N3O6/c1-29-14-16-30(17-15-29)36(20-22-42-23-25-43(26-24-42)35-11-6-7-12-37(35)48-2)50-38-19-18-31(27-39(38)49-3)41(47)33-28-44(21-8-13-40(45)46)34-10-5-4-9-32(33)34/h4-7,9-12,14-19,27-28,36H,8,13,20-26H2,1-3H3,(H,45,46)
• InChIKey: DNKYLLKOSKSTDL-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 93.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.83
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[3-[3-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoic acid (CID 19085521) is 4-[3-[3-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoic acid.

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

The canonical SMILES for 4-[3-[3-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoic acid is COc1cc(C(=O)c2cn(CCCC(=O)O)c3ccccc23)ccc1OC(CCN1CCN(c2ccccc2OC)CC1)c1ccc(C)cc1.

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

The InChIKey is DNKYLLKOSKSTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N3O6/c1-29-14-16-30(17-15-29)36(20-22-42-23-25-43(26-24-42)35-11-6-7-12-37(35)48-2)50-38-19-18-31(27-39(38)49-3)41(47)33-28-44(21-8-13-40(45)46)34-10-5-4-9-32(33)34/h4-7,9-12,14-19,27-28,36H,8,13,20-26H2,1-3H3,(H,45,46).

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

4-[3-[3-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoic acid has a molecular weight of 675.83 g/mol, XLogP of 7.40, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-methoxy-4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 19085521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).