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

C41H46N4O5 — CID 15513838

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

4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-(1-phenylethylamino)benzoyl]indol-1-yl]butanoic acid (PubChem CID 15513838) has the molecular formula C41H46N4O5 and a molecular weight of 674.84 g/mol. Its IUPAC name is 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-(1-phenylethylamino)benzoyl]indol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-(1-phenylethylamino)benzoyl]indol-1-yl]butanoic acid
• PubChem CID: 15513838
• Molecular Formula: C41H46N4O5
• Molecular Weight: 674.84 g/mol
• Exact Mass: 674.35
• IUPAC Name: 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-(1-phenylethylamino)benzoyl]indol-1-yl]butanoic acid
• SMILES: COc1ccccc1N1CCN(CCCOc2cc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)ccc2NC(C)c2ccccc2)CC1
• InChI: InChI=1S/C41H46N4O5/c1-30(31-12-4-3-5-13-31)42-35-20-19-32(41(48)34-29-45(22-10-18-40(46)47)36-15-7-6-14-33(34)36)28-39(35)50-27-11-21-43-23-25-44(26-24-43)37-16-8-9-17-38(37)49-2/h3-9,12-17,19-20,28-30,42H,10-11,18,21-27H2,1-2H3,(H,46,47)
• InChIKey: JNAYHAONWGTGNA-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 96.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.84
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
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-(1-phenylethylamino)benzoyl]indol-1-yl]butanoic acid?

The IUPAC name of 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-(1-phenylethylamino)benzoyl]indol-1-yl]butanoic acid (CID 15513838) is 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-(1-phenylethylamino)benzoyl]indol-1-yl]butanoic acid.

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

The canonical SMILES for 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-(1-phenylethylamino)benzoyl]indol-1-yl]butanoic acid is COc1ccccc1N1CCN(CCCOc2cc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)ccc2NC(C)c2ccccc2)CC1.

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

The InChIKey is JNAYHAONWGTGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N4O5/c1-30(31-12-4-3-5-13-31)42-35-20-19-32(41(48)34-29-45(22-10-18-40(46)47)36-15-7-6-14-33(34)36)28-39(35)50-27-11-21-43-23-25-44(26-24-43)37-16-8-9-17-38(37)49-2/h3-9,12-17,19-20,28-30,42H,10-11,18,21-27H2,1-2H3,(H,46,47).

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

4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-(1-phenylethylamino)benzoyl]indol-1-yl]butanoic acid has a molecular weight of 674.84 g/mol, XLogP of 7.51, 16 rotatable bonds, 2 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-(1-phenylethylamino)benzoyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 15513838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).