3-[4-[3-[[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid

C29H28ClFN2O4 — CID 58853595

About 3-[4-[3-[[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid

3-[4-[3-[[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid (PubChem CID 58853595) has the molecular formula C29H28ClFN2O4 and a molecular weight of 523.00 g/mol. Its IUPAC name is 3-[4-[3-[[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[3-[[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid
• PubChem CID: 58853595
• Molecular Formula: C29H28ClFN2O4
• Molecular Weight: 523.00 g/mol
• Exact Mass: 522.17
• IUPAC Name: 3-[4-[3-[[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid
• SMILES: CCCc1c(C(=O)NCc2cc(F)cc(Oc3ccc(CCC(=O)O)c(C)c3)c2)[nH]c2ccc(Cl)cc12
• InChI: InChI=1S/C29H28ClFN2O4/c1-3-4-24-25-14-20(30)7-9-26(25)33-28(24)29(36)32-16-18-12-21(31)15-23(13-18)37-22-8-5-19(17(2)11-22)6-10-27(34)35/h5,7-9,11-15,33H,3-4,6,10,16H2,1-2H3,(H,32,36)(H,34,35)
• InChIKey: QCXDLTVNJVJRLX-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 91.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.00
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid?

The IUPAC name of 3-[4-[3-[[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid (CID 58853595) is 3-[4-[3-[[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid.

What is the SMILES notation for 3-[4-[3-[[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid?

The canonical SMILES for 3-[4-[3-[[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid is CCCc1c(C(=O)NCc2cc(F)cc(Oc3ccc(CCC(=O)O)c(C)c3)c2)[nH]c2ccc(Cl)cc12.

What is the InChIKey of 3-[4-[3-[[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid?

The InChIKey is QCXDLTVNJVJRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN2O4/c1-3-4-24-25-14-20(30)7-9-26(25)33-28(24)29(36)32-16-18-12-21(31)15-23(13-18)37-22-8-5-19(17(2)11-22)6-10-27(34)35/h5,7-9,11-15,33H,3-4,6,10,16H2,1-2H3,(H,32,36)(H,34,35).

What are the key properties of 3-[4-[3-[[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid?

3-[4-[3-[[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid has a molecular weight of 523.00 g/mol, XLogP of 6.96, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 58853595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).