About 4-[2-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-pentylindol-5-yl]sulfanylethyl]benzoic acid
4-[2-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-pentylindol-5-yl]sulfanylethyl]benzoic acid (PubChem CID 135424293) has the molecular formula C29H29FN4O4S
and a molecular weight of 548.64 g/mol. Its IUPAC name is 4-[2-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-pentylindol-5-yl]sulfanylethyl]benzoic acid.
Molecular Properties
| Compound Name | 4-[2-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-pentylindol-5-yl]sulfanylethyl]benzoic acid |
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| PubChem CID | 135424293 |
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| Molecular Formula | C29H29FN4O4S |
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| Molecular Weight | 548.64 g/mol |
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| Exact Mass | 548.19 |
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| IUPAC Name | 4-[2-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-pentylindol-5-yl]sulfanylethyl]benzoic acid |
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| SMILES | CCCCCn1c(O)c(/N=N/C(=O)Nc2cccc(F)c2)c2cc(SCCc3ccc(C(=O)O)cc3)ccc21 |
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| InChI | InChI=1S/C29H29FN4O4S/c1-2-3-4-15-34-25-13-12-23(39-16-14-19-8-10-20(11-9-19)28(36)37)18-24(25)26(27(34)35)32-33-29(38)31-22-7-5-6-21(30)17-22/h5-13,17-18,35H,2-4,14-16H2,1H3,(H,31,38)(H,36,37)/b33-32+ |
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| InChIKey | LHGHMKMGPOYCTK-ULIFNZDWSA-N |
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| XLogP | 8.02 |
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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 | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 548.64 |
| LogP ≤ 5 | 8.02 |
| 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-[2-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-pentylindol-5-yl]sulfanylethyl]benzoic acid?
The IUPAC name of 4-[2-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-pentylindol-5-yl]sulfanylethyl]benzoic acid (CID 135424293) is 4-[2-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-pentylindol-5-yl]sulfanylethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-pentylindol-5-yl]sulfanylethyl]benzoic acid?
The canonical SMILES for 4-[2-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-pentylindol-5-yl]sulfanylethyl]benzoic acid is CCCCCn1c(O)c(/N=N/C(=O)Nc2cccc(F)c2)c2cc(SCCc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[2-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-pentylindol-5-yl]sulfanylethyl]benzoic acid?
The InChIKey is LHGHMKMGPOYCTK-ULIFNZDWSA-N. The full InChI is InChI=1S/C29H29FN4O4S/c1-2-3-4-15-34-25-13-12-23(39-16-14-19-8-10-20(11-9-19)28(36)37)18-24(25)26(27(34)35)32-33-29(38)31-22-7-5-6-21(30)17-22/h5-13,17-18,35H,2-4,14-16H2,1H3,(H,31,38)(H,36,37)/b33-32+.
What are the key properties of 4-[2-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-pentylindol-5-yl]sulfanylethyl]benzoic acid?
4-[2-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-pentylindol-5-yl]sulfanylethyl]benzoic acid has a molecular weight of 548.64 g/mol, XLogP of 8.02, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[(3-fluorophenyl)carbamoyldiazenyl]-2-hydroxy-1-pentylindol-5-yl]sulfanylethyl]benzoic acid is sourced from PubChem (CID 135424293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).