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

C32H32FNO5S — CID 68695119

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

4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(4-fluorophenyl)sulfanylbutoxy]phenyl]ethenyl]indol-1-yl]butanoic acid (PubChem CID 68695119) has the molecular formula C32H32FNO5S and a molecular weight of 561.68 g/mol. Its IUPAC name is 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(4-fluorophenyl)sulfanylbutoxy]phenyl]ethenyl]indol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(4-fluorophenyl)sulfanylbutoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
• PubChem CID: 68695119
• Molecular Formula: C32H32FNO5S
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.20
• IUPAC Name: 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(4-fluorophenyl)sulfanylbutoxy]phenyl]ethenyl]indol-1-yl]butanoic acid
• SMILES: O=C(O)CCCn1cc(CC(=O)O)c2c(/C=C/c3ccc(OCCCCSc4ccc(F)cc4)cc3)cccc21
• InChI: InChI=1S/C32H32FNO5S/c33-26-12-16-28(17-13-26)40-20-2-1-19-39-27-14-9-23(10-15-27)8-11-24-5-3-6-29-32(24)25(21-31(37)38)22-34(29)18-4-7-30(35)36/h3,5-6,8-17,22H,1-2,4,7,18-21H2,(H,35,36)(H,37,38)/b11-8+
• InChIKey: CTUPYDMICGPHPK-DHZHZOJOSA-N
• XLogP: 7.39
• TPSA: 88.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[4-(4-fluorophenyl)sulfanylbutoxy]phenyl]ethenyl]indol-1-yl]butanoic acid?

The IUPAC name of 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(4-fluorophenyl)sulfanylbutoxy]phenyl]ethenyl]indol-1-yl]butanoic acid (CID 68695119) is 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(4-fluorophenyl)sulfanylbutoxy]phenyl]ethenyl]indol-1-yl]butanoic acid.

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

The canonical SMILES for 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(4-fluorophenyl)sulfanylbutoxy]phenyl]ethenyl]indol-1-yl]butanoic acid is O=C(O)CCCn1cc(CC(=O)O)c2c(/C=C/c3ccc(OCCCCSc4ccc(F)cc4)cc3)cccc21.

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

The InChIKey is CTUPYDMICGPHPK-DHZHZOJOSA-N. The full InChI is InChI=1S/C32H32FNO5S/c33-26-12-16-28(17-13-26)40-20-2-1-19-39-27-14-9-23(10-15-27)8-11-24-5-3-6-29-32(24)25(21-31(37)38)22-34(29)18-4-7-30(35)36/h3,5-6,8-17,22H,1-2,4,7,18-21H2,(H,35,36)(H,37,38)/b11-8+.

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

4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(4-fluorophenyl)sulfanylbutoxy]phenyl]ethenyl]indol-1-yl]butanoic acid has a molecular weight of 561.68 g/mol, XLogP of 7.39, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(carboxymethyl)-4-[(E)-2-[4-[4-(4-fluorophenyl)sulfanylbutoxy]phenyl]ethenyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 68695119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).