disodium;4-[1-(3-carboxylatopropyl)-4-fluoro-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoate

C36H35F2NNa2O5 — CID 66738897

About disodium;4-[1-(3-carboxylatopropyl)-4-fluoro-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoate

disodium;4-[1-(3-carboxylatopropyl)-4-fluoro-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoate (PubChem CID 66738897) has the molecular formula C36H35F2NNa2O5 and a molecular weight of 645.65 g/mol. Its IUPAC name is disodium;4-[1-(3-carboxylatopropyl)-4-fluoro-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoate.

Molecular Properties

• Compound Name: disodium;4-[1-(3-carboxylatopropyl)-4-fluoro-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoate
• PubChem CID: 66738897
• Molecular Formula: C36H35F2NNa2O5
• Molecular Weight: 645.65 g/mol
• Exact Mass: 645.23
• IUPAC Name: disodium;4-[1-(3-carboxylatopropyl)-4-fluoro-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoate
• SMILES: Cc1c(F)cccc1CCCCOc1ccc(C#Cc2ccc(F)c3c(CCCC(=O)[O-])c(C)n(CCCC(=O)[O-])c23)cc1.[Na+].[Na+]
• InChI: InChI=1S/C36H37F2NO5.2Na/c1-24-27(9-5-11-31(24)37)8-3-4-23-44-29-19-15-26(16-20-29)14-17-28-18-21-32(38)35-30(10-6-12-33(40)41)25(2)39(36(28)35)22-7-13-34(42)43;;/h5,9,11,15-16,18-21H,3-4,6-8,10,12-13,22-23H2,1-2H3,(H,40,41)(H,42,43);;/q;2*+1/p-2
• InChIKey: AGQJPSGAQDAORA-UHFFFAOYSA-L
• XLogP: -1.05
• TPSA: 94.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.65
LogP ≤ 5	-1.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;4-[1-(3-carboxylatopropyl)-4-fluoro-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoate?

The IUPAC name of disodium;4-[1-(3-carboxylatopropyl)-4-fluoro-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoate (CID 66738897) is disodium;4-[1-(3-carboxylatopropyl)-4-fluoro-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoate.

What is the SMILES notation for disodium;4-[1-(3-carboxylatopropyl)-4-fluoro-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoate?

The canonical SMILES for disodium;4-[1-(3-carboxylatopropyl)-4-fluoro-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoate is Cc1c(F)cccc1CCCCOc1ccc(C#Cc2ccc(F)c3c(CCCC(=O)[O-])c(C)n(CCCC(=O)[O-])c23)cc1.[Na+].[Na+].

What is the InChIKey of disodium;4-[1-(3-carboxylatopropyl)-4-fluoro-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoate?

The InChIKey is AGQJPSGAQDAORA-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H37F2NO5.2Na/c1-24-27(9-5-11-31(24)37)8-3-4-23-44-29-19-15-26(16-20-29)14-17-28-18-21-32(38)35-30(10-6-12-33(40)41)25(2)39(36(28)35)22-7-13-34(42)43;;/h5,9,11,15-16,18-21H,3-4,6-8,10,12-13,22-23H2,1-2H3,(H,40,41)(H,42,43);;/q;2*+1/p-2.

What are the key properties of disodium;4-[1-(3-carboxylatopropyl)-4-fluoro-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoate?

disodium;4-[1-(3-carboxylatopropyl)-4-fluoro-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoate has a molecular weight of 645.65 g/mol, XLogP of -1.05, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;4-[1-(3-carboxylatopropyl)-4-fluoro-7-[2-[4-[4-(3-fluoro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoate is sourced from PubChem (CID 66738897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).