4-[1-(carboxymethyl)-7-[(E)-2-[4-[(E)-4-(2-chloro-5-fluorophenoxy)but-2-enoxy]phenyl]ethenyl]-2-methylindol-3-yl]butanoic acid

C33H31ClFNO6 — CID 68697128

About 4-[1-(carboxymethyl)-7-[(E)-2-[4-[(E)-4-(2-chloro-5-fluorophenoxy)but-2-enoxy]phenyl]ethenyl]-2-methylindol-3-yl]butanoic acid

4-[1-(carboxymethyl)-7-[(E)-2-[4-[(E)-4-(2-chloro-5-fluorophenoxy)but-2-enoxy]phenyl]ethenyl]-2-methylindol-3-yl]butanoic acid (PubChem CID 68697128) has the molecular formula C33H31ClFNO6 and a molecular weight of 592.06 g/mol. Its IUPAC name is 4-[1-(carboxymethyl)-7-[(E)-2-[4-[(E)-4-(2-chloro-5-fluorophenoxy)but-2-enoxy]phenyl]ethenyl]-2-methylindol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[1-(carboxymethyl)-7-[(E)-2-[4-[(E)-4-(2-chloro-5-fluorophenoxy)but-2-enoxy]phenyl]ethenyl]-2-methylindol-3-yl]butanoic acid
• PubChem CID: 68697128
• Molecular Formula: C33H31ClFNO6
• Molecular Weight: 592.06 g/mol
• Exact Mass: 591.18
• IUPAC Name: 4-[1-(carboxymethyl)-7-[(E)-2-[4-[(E)-4-(2-chloro-5-fluorophenoxy)but-2-enoxy]phenyl]ethenyl]-2-methylindol-3-yl]butanoic acid
• SMILES: Cc1c(CCCC(=O)O)c2cccc(/C=C/c3ccc(OC/C=C/COc4cc(F)ccc4Cl)cc3)c2n1CC(=O)O
• InChI: InChI=1S/C33H31ClFNO6/c1-22-27(7-5-9-31(37)38)28-8-4-6-24(33(28)36(22)21-32(39)40)13-10-23-11-15-26(16-12-23)41-18-2-3-19-42-30-20-25(35)14-17-29(30)34/h2-4,6,8,10-17,20H,5,7,9,18-19,21H2,1H3,(H,37,38)(H,39,40)/b3-2+,13-10+
• InChIKey: GSFGZSDBRZMMNH-XEUDAOTRSA-N
• XLogP: 7.42
• TPSA: 97.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.06
LogP ≤ 5	7.42
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)-7-[(E)-2-[4-[(E)-4-(2-chloro-5-fluorophenoxy)but-2-enoxy]phenyl]ethenyl]-2-methylindol-3-yl]butanoic acid?

The IUPAC name of 4-[1-(carboxymethyl)-7-[(E)-2-[4-[(E)-4-(2-chloro-5-fluorophenoxy)but-2-enoxy]phenyl]ethenyl]-2-methylindol-3-yl]butanoic acid (CID 68697128) is 4-[1-(carboxymethyl)-7-[(E)-2-[4-[(E)-4-(2-chloro-5-fluorophenoxy)but-2-enoxy]phenyl]ethenyl]-2-methylindol-3-yl]butanoic acid.

What is the SMILES notation for 4-[1-(carboxymethyl)-7-[(E)-2-[4-[(E)-4-(2-chloro-5-fluorophenoxy)but-2-enoxy]phenyl]ethenyl]-2-methylindol-3-yl]butanoic acid?

The canonical SMILES for 4-[1-(carboxymethyl)-7-[(E)-2-[4-[(E)-4-(2-chloro-5-fluorophenoxy)but-2-enoxy]phenyl]ethenyl]-2-methylindol-3-yl]butanoic acid is Cc1c(CCCC(=O)O)c2cccc(/C=C/c3ccc(OC/C=C/COc4cc(F)ccc4Cl)cc3)c2n1CC(=O)O.

What is the InChIKey of 4-[1-(carboxymethyl)-7-[(E)-2-[4-[(E)-4-(2-chloro-5-fluorophenoxy)but-2-enoxy]phenyl]ethenyl]-2-methylindol-3-yl]butanoic acid?

The InChIKey is GSFGZSDBRZMMNH-XEUDAOTRSA-N. The full InChI is InChI=1S/C33H31ClFNO6/c1-22-27(7-5-9-31(37)38)28-8-4-6-24(33(28)36(22)21-32(39)40)13-10-23-11-15-26(16-12-23)41-18-2-3-19-42-30-20-25(35)14-17-29(30)34/h2-4,6,8,10-17,20H,5,7,9,18-19,21H2,1H3,(H,37,38)(H,39,40)/b3-2+,13-10+.

What are the key properties of 4-[1-(carboxymethyl)-7-[(E)-2-[4-[(E)-4-(2-chloro-5-fluorophenoxy)but-2-enoxy]phenyl]ethenyl]-2-methylindol-3-yl]butanoic acid?

4-[1-(carboxymethyl)-7-[(E)-2-[4-[(E)-4-(2-chloro-5-fluorophenoxy)but-2-enoxy]phenyl]ethenyl]-2-methylindol-3-yl]butanoic acid has a molecular weight of 592.06 g/mol, XLogP of 7.42, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(carboxymethyl)-7-[(E)-2-[4-[(E)-4-(2-chloro-5-fluorophenoxy)but-2-enoxy]phenyl]ethenyl]-2-methylindol-3-yl]butanoic acid is sourced from PubChem (CID 68697128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).