2-[1-[[1-(carboxymethyl)-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethenyl]-2-methylindol-3-yl]methyl]cyclopropyl]acetic acid

C36H38FNO5 — CID 66739104

About 2-[1-[[1-(carboxymethyl)-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethenyl]-2-methylindol-3-yl]methyl]cyclopropyl]acetic acid

2-[1-[[1-(carboxymethyl)-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethenyl]-2-methylindol-3-yl]methyl]cyclopropyl]acetic acid (PubChem CID 66739104) has the molecular formula C36H38FNO5 and a molecular weight of 583.70 g/mol. Its IUPAC name is 2-[1-[[1-(carboxymethyl)-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethenyl]-2-methylindol-3-yl]methyl]cyclopropyl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[1-(carboxymethyl)-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethenyl]-2-methylindol-3-yl]methyl]cyclopropyl]acetic acid
• PubChem CID: 66739104
• Molecular Formula: C36H38FNO5
• Molecular Weight: 583.70 g/mol
• Exact Mass: 583.27
• IUPAC Name: 2-[1-[[1-(carboxymethyl)-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethenyl]-2-methylindol-3-yl]methyl]cyclopropyl]acetic acid
• SMILES: Cc1c(F)cccc1CCCCOc1ccc(C=Cc2cccc3c(CC4(CC(=O)O)CC4)c(C)n(CC(=O)O)c23)cc1
• InChI: InChI=1S/C36H38FNO5/c1-24-27(8-6-11-32(24)37)7-3-4-20-43-29-16-13-26(14-17-29)12-15-28-9-5-10-30-31(21-36(18-19-36)22-33(39)40)25(2)38(35(28)30)23-34(41)42/h5-6,8-17H,3-4,7,18-23H2,1-2H3,(H,39,40)(H,41,42)
• InChIKey: KOWPGWCDGFTSCX-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 88.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.70
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-(carboxymethyl)-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethenyl]-2-methylindol-3-yl]methyl]cyclopropyl]acetic acid?

The IUPAC name of 2-[1-[[1-(carboxymethyl)-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethenyl]-2-methylindol-3-yl]methyl]cyclopropyl]acetic acid (CID 66739104) is 2-[1-[[1-(carboxymethyl)-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethenyl]-2-methylindol-3-yl]methyl]cyclopropyl]acetic acid.

What is the SMILES notation for 2-[1-[[1-(carboxymethyl)-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethenyl]-2-methylindol-3-yl]methyl]cyclopropyl]acetic acid?

The canonical SMILES for 2-[1-[[1-(carboxymethyl)-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethenyl]-2-methylindol-3-yl]methyl]cyclopropyl]acetic acid is Cc1c(F)cccc1CCCCOc1ccc(C=Cc2cccc3c(CC4(CC(=O)O)CC4)c(C)n(CC(=O)O)c23)cc1.

What is the InChIKey of 2-[1-[[1-(carboxymethyl)-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethenyl]-2-methylindol-3-yl]methyl]cyclopropyl]acetic acid?

The InChIKey is KOWPGWCDGFTSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FNO5/c1-24-27(8-6-11-32(24)37)7-3-4-20-43-29-16-13-26(14-17-29)12-15-28-9-5-10-30-31(21-36(18-19-36)22-33(39)40)25(2)38(35(28)30)23-34(41)42/h5-6,8-17H,3-4,7,18-23H2,1-2H3,(H,39,40)(H,41,42).

What are the key properties of 2-[1-[[1-(carboxymethyl)-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethenyl]-2-methylindol-3-yl]methyl]cyclopropyl]acetic acid?

2-[1-[[1-(carboxymethyl)-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethenyl]-2-methylindol-3-yl]methyl]cyclopropyl]acetic acid has a molecular weight of 583.70 g/mol, XLogP of 7.85, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[1-(carboxymethyl)-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethenyl]-2-methylindol-3-yl]methyl]cyclopropyl]acetic acid is sourced from PubChem (CID 66739104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).