4-[1-(carboxymethyl)-2-methyl-7-[2-[4-[4-(2-methylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid

C34H35NO6 — CID 68696274

About 4-[1-(carboxymethyl)-2-methyl-7-[2-[4-[4-(2-methylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid

4-[1-(carboxymethyl)-2-methyl-7-[2-[4-[4-(2-methylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid (PubChem CID 68696274) has the molecular formula C34H35NO6 and a molecular weight of 553.66 g/mol. Its IUPAC name is 4-[1-(carboxymethyl)-2-methyl-7-[2-[4-[4-(2-methylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[1-(carboxymethyl)-2-methyl-7-[2-[4-[4-(2-methylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
• PubChem CID: 68696274
• Molecular Formula: C34H35NO6
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.25
• IUPAC Name: 4-[1-(carboxymethyl)-2-methyl-7-[2-[4-[4-(2-methylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
• SMILES: Cc1ccccc1OCC=CCOc1ccc(C=Cc2cccc3c(CCCC(=O)O)c(C)n(CC(=O)O)c23)cc1
• InChI: InChI=1S/C34H35NO6/c1-24-9-3-4-13-31(24)41-22-6-5-21-40-28-19-16-26(17-20-28)15-18-27-10-7-12-30-29(11-8-14-32(36)37)25(2)35(34(27)30)23-33(38)39/h3-7,9-10,12-13,15-20H,8,11,14,21-23H2,1-2H3,(H,36,37)(H,38,39)
• InChIKey: ZBLSIFLPXYZEPY-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 97.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(carboxymethyl)-2-methyl-7-[2-[4-[4-(2-methylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid?

The IUPAC name of 4-[1-(carboxymethyl)-2-methyl-7-[2-[4-[4-(2-methylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid (CID 68696274) is 4-[1-(carboxymethyl)-2-methyl-7-[2-[4-[4-(2-methylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid.

What is the SMILES notation for 4-[1-(carboxymethyl)-2-methyl-7-[2-[4-[4-(2-methylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid?

The canonical SMILES for 4-[1-(carboxymethyl)-2-methyl-7-[2-[4-[4-(2-methylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid is Cc1ccccc1OCC=CCOc1ccc(C=Cc2cccc3c(CCCC(=O)O)c(C)n(CC(=O)O)c23)cc1.

What is the InChIKey of 4-[1-(carboxymethyl)-2-methyl-7-[2-[4-[4-(2-methylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid?

The InChIKey is ZBLSIFLPXYZEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO6/c1-24-9-3-4-13-31(24)41-22-6-5-21-40-28-19-16-26(17-20-28)15-18-27-10-7-12-30-29(11-8-14-32(36)37)25(2)35(34(27)30)23-33(38)39/h3-7,9-10,12-13,15-20H,8,11,14,21-23H2,1-2H3,(H,36,37)(H,38,39).

What are the key properties of 4-[1-(carboxymethyl)-2-methyl-7-[2-[4-[4-(2-methylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid?

4-[1-(carboxymethyl)-2-methyl-7-[2-[4-[4-(2-methylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid has a molecular weight of 553.66 g/mol, XLogP of 6.93, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(carboxymethyl)-2-methyl-7-[2-[4-[4-(2-methylphenoxy)but-2-enoxy]phenyl]ethenyl]indol-3-yl]butanoic acid is sourced from PubChem (CID 68696274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).