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

C38H40FNO5 — CID 66738916

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

4-[1-[[1-(carboxymethyl)cyclopropyl]methyl]-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoic acid (PubChem CID 66738916) has the molecular formula C38H40FNO5 and a molecular weight of 609.74 g/mol. Its IUPAC name is 4-[1-[[1-(carboxymethyl)cyclopropyl]methyl]-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[1-[[1-(carboxymethyl)cyclopropyl]methyl]-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoic acid
• PubChem CID: 66738916
• Molecular Formula: C38H40FNO5
• Molecular Weight: 609.74 g/mol
• Exact Mass: 609.29
• IUPAC Name: 4-[1-[[1-(carboxymethyl)cyclopropyl]methyl]-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoic acid
• SMILES: Cc1c(F)cccc1CCCCOc1ccc(C#Cc2cccc3c(CCCC(=O)O)c(C)n(CC4(CC(=O)O)CC4)c23)cc1
• InChI: InChI=1S/C38H40FNO5/c1-26-29(9-6-13-34(26)39)8-3-4-23-45-31-19-16-28(17-20-31)15-18-30-10-5-12-33-32(11-7-14-35(41)42)27(2)40(37(30)33)25-38(21-22-38)24-36(43)44/h5-6,9-10,12-13,16-17,19-20H,3-4,7-8,11,14,21-25H2,1-2H3,(H,41,42)(H,43,44)
• InChIKey: ZITKCQXWRLMERJ-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 88.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.74
LogP ≤ 5	7.86
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[1-[[1-(carboxymethyl)cyclopropyl]methyl]-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoic acid (CID 66738916) is 4-[1-[[1-(carboxymethyl)cyclopropyl]methyl]-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoic acid.

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

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

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

The InChIKey is ZITKCQXWRLMERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40FNO5/c1-26-29(9-6-13-34(26)39)8-3-4-23-45-31-19-16-28(17-20-31)15-18-30-10-5-12-33-32(11-7-14-35(41)42)27(2)40(37(30)33)25-38(21-22-38)24-36(43)44/h5-6,9-10,12-13,16-17,19-20H,3-4,7-8,11,14,21-25H2,1-2H3,(H,41,42)(H,43,44).

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

4-[1-[[1-(carboxymethyl)cyclopropyl]methyl]-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoic acid has a molecular weight of 609.74 g/mol, XLogP of 7.86, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[1-(carboxymethyl)cyclopropyl]methyl]-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoic acid is sourced from PubChem (CID 66738916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).