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

C31H37NO5 — CID 11853429

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

4-[3-(carboxymethyl)-4-[(E)-2-[4-(3-cyclohexylpropoxy)phenyl]ethenyl]indol-1-yl]butanoic acid (PubChem CID 11853429) has the molecular formula C31H37NO5 and a molecular weight of 503.64 g/mol. Its IUPAC name is 4-[3-(carboxymethyl)-4-[(E)-2-[4-(3-cyclohexylpropoxy)phenyl]ethenyl]indol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-(carboxymethyl)-4-[(E)-2-[4-(3-cyclohexylpropoxy)phenyl]ethenyl]indol-1-yl]butanoic acid
• PubChem CID: 11853429
• Molecular Formula: C31H37NO5
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.27
• IUPAC Name: 4-[3-(carboxymethyl)-4-[(E)-2-[4-(3-cyclohexylpropoxy)phenyl]ethenyl]indol-1-yl]butanoic acid
• SMILES: O=C(O)CCCn1cc(CC(=O)O)c2c(/C=C/c3ccc(OCCCC4CCCCC4)cc3)cccc21
• InChI: InChI=1S/C31H37NO5/c33-29(34)12-5-19-32-22-26(21-30(35)36)31-25(10-4-11-28(31)32)16-13-24-14-17-27(18-15-24)37-20-6-9-23-7-2-1-3-8-23/h4,10-11,13-18,22-23H,1-3,5-9,12,19-21H2,(H,33,34)(H,35,36)/b16-13+
• InChIKey: YYKQTGSTGPMAGS-DTQAZKPQSA-N
• XLogP: 7.04
• TPSA: 88.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(E)-2-[4-(3-cyclohexylpropoxy)phenyl]ethenyl]indol-1-yl]butanoic acid?

The IUPAC name of 4-[3-(carboxymethyl)-4-[(E)-2-[4-(3-cyclohexylpropoxy)phenyl]ethenyl]indol-1-yl]butanoic acid (CID 11853429) is 4-[3-(carboxymethyl)-4-[(E)-2-[4-(3-cyclohexylpropoxy)phenyl]ethenyl]indol-1-yl]butanoic acid.

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

The canonical SMILES for 4-[3-(carboxymethyl)-4-[(E)-2-[4-(3-cyclohexylpropoxy)phenyl]ethenyl]indol-1-yl]butanoic acid is O=C(O)CCCn1cc(CC(=O)O)c2c(/C=C/c3ccc(OCCCC4CCCCC4)cc3)cccc21.

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

The InChIKey is YYKQTGSTGPMAGS-DTQAZKPQSA-N. The full InChI is InChI=1S/C31H37NO5/c33-29(34)12-5-19-32-22-26(21-30(35)36)31-25(10-4-11-28(31)32)16-13-24-14-17-27(18-15-24)37-20-6-9-23-7-2-1-3-8-23/h4,10-11,13-18,22-23H,1-3,5-9,12,19-21H2,(H,33,34)(H,35,36)/b16-13+.

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

4-[3-(carboxymethyl)-4-[(E)-2-[4-(3-cyclohexylpropoxy)phenyl]ethenyl]indol-1-yl]butanoic acid has a molecular weight of 503.64 g/mol, XLogP of 7.04, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(carboxymethyl)-4-[(E)-2-[4-(3-cyclohexylpropoxy)phenyl]ethenyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 11853429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).