About 4-[3-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid
4-[3-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid (PubChem CID 135424717) has the molecular formula C28H27FN4O4S
and a molecular weight of 534.61 g/mol. Its IUPAC name is 4-[3-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid.
Molecular Properties
| Compound Name | 4-[3-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid |
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| PubChem CID | 135424717 |
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| Molecular Formula | C28H27FN4O4S |
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| Molecular Weight | 534.61 g/mol |
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| Exact Mass | 534.17 |
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| IUPAC Name | 4-[3-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid |
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| SMILES | CCCn1c(O)c(/N=N/C(=O)Nc2cccc(F)c2)c2cc(SCCCc3ccc(C(=O)O)cc3)ccc21 |
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| InChI | InChI=1S/C28H27FN4O4S/c1-2-14-33-24-13-12-22(38-15-4-5-18-8-10-19(11-9-18)27(35)36)17-23(24)25(26(33)34)31-32-28(37)30-21-7-3-6-20(29)16-21/h3,6-13,16-17,34H,2,4-5,14-15H2,1H3,(H,30,37)(H,35,36)/b32-31+ |
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| InChIKey | BAXZDTKWPVGZPC-QNEJGDQOSA-N |
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| XLogP | 7.63 |
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| TPSA | 116.28 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 534.61 |
| LogP ≤ 5 | 7.63 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[3-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid?
The IUPAC name of 4-[3-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid (CID 135424717) is 4-[3-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid.
What is the SMILES notation for 4-[3-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid?
The canonical SMILES for 4-[3-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid is CCCn1c(O)c(/N=N/C(=O)Nc2cccc(F)c2)c2cc(SCCCc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[3-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid?
The InChIKey is BAXZDTKWPVGZPC-QNEJGDQOSA-N. The full InChI is InChI=1S/C28H27FN4O4S/c1-2-14-33-24-13-12-22(38-15-4-5-18-8-10-19(11-9-18)27(35)36)17-23(24)25(26(33)34)31-32-28(37)30-21-7-3-6-20(29)16-21/h3,6-13,16-17,34H,2,4-5,14-15H2,1H3,(H,30,37)(H,35,36)/b32-31+.
What are the key properties of 4-[3-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid?
4-[3-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid has a molecular weight of 534.61 g/mol, XLogP of 7.63, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-propylindol-5-yl]sulfanylpropyl]benzoic acid is sourced from PubChem (CID 135424717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).