4-[3-(carboxymethyl)-4-[2-[4-[4-(3-methoxyphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid

C33H35NO7 — CID 68695907

About 4-[3-(carboxymethyl)-4-[2-[4-[4-(3-methoxyphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid

4-[3-(carboxymethyl)-4-[2-[4-[4-(3-methoxyphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid (PubChem CID 68695907) has the molecular formula C33H35NO7 and a molecular weight of 557.64 g/mol. Its IUPAC name is 4-[3-(carboxymethyl)-4-[2-[4-[4-(3-methoxyphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-(carboxymethyl)-4-[2-[4-[4-(3-methoxyphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
• PubChem CID: 68695907
• Molecular Formula: C33H35NO7
• Molecular Weight: 557.64 g/mol
• Exact Mass: 557.24
• IUPAC Name: 4-[3-(carboxymethyl)-4-[2-[4-[4-(3-methoxyphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
• SMILES: COc1cccc(OCCCCOc2ccc(C=Cc3cccc4c3c(CC(=O)O)cn4CCCC(=O)O)cc2)c1
• InChI: InChI=1S/C33H35NO7/c1-39-28-8-5-9-29(22-28)41-20-3-2-19-40-27-16-13-24(14-17-27)12-15-25-7-4-10-30-33(25)26(21-32(37)38)23-34(30)18-6-11-31(35)36/h4-5,7-10,12-17,22-23H,2-3,6,11,18-21H2,1H3,(H,35,36)(H,37,38)
• InChIKey: IRHXHDHUUJWQBW-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 107.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.64
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(carboxymethyl)-4-[2-[4-[4-(3-methoxyphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid?

The IUPAC name of 4-[3-(carboxymethyl)-4-[2-[4-[4-(3-methoxyphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid (CID 68695907) is 4-[3-(carboxymethyl)-4-[2-[4-[4-(3-methoxyphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid.

What is the SMILES notation for 4-[3-(carboxymethyl)-4-[2-[4-[4-(3-methoxyphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid?

The canonical SMILES for 4-[3-(carboxymethyl)-4-[2-[4-[4-(3-methoxyphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid is COc1cccc(OCCCCOc2ccc(C=Cc3cccc4c3c(CC(=O)O)cn4CCCC(=O)O)cc2)c1.

What is the InChIKey of 4-[3-(carboxymethyl)-4-[2-[4-[4-(3-methoxyphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid?

The InChIKey is IRHXHDHUUJWQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO7/c1-39-28-8-5-9-29(22-28)41-20-3-2-19-40-27-16-13-24(14-17-27)12-15-25-7-4-10-30-33(25)26(21-32(37)38)23-34(30)18-6-11-31(35)36/h4-5,7-10,12-17,22-23H,2-3,6,11,18-21H2,1H3,(H,35,36)(H,37,38).

What are the key properties of 4-[3-(carboxymethyl)-4-[2-[4-[4-(3-methoxyphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid?

4-[3-(carboxymethyl)-4-[2-[4-[4-(3-methoxyphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid has a molecular weight of 557.64 g/mol, XLogP of 6.55, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(carboxymethyl)-4-[2-[4-[4-(3-methoxyphenoxy)butoxy]phenyl]ethenyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 68695907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).