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 |
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| PubChem CID | 58853595 |
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| Molecular Formula | C29H28ClFN2O4 |
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| Molecular Weight | 523.00 g/mol |
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| Exact Mass | 522.17 |
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| IUPAC Name | 3-[4-[3-[[(5-chloro-3-propyl-1H-indole-2-carbonyl)amino]methyl]-5-fluorophenoxy]-2-methylphenyl]propanoic acid |
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| SMILES | CCCc1c(C(=O)NCc2cc(F)cc(Oc3ccc(CCC(=O)O)c(C)c3)c2)[nH]c2ccc(Cl)cc12 |
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| 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) |
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| InChIKey | QCXDLTVNJVJRLX-UHFFFAOYSA-N |
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| XLogP | 6.96 |
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| TPSA | 91.42 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| 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'} |
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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).