About 4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-1-heptyl-2-hydroxyindol-5-yl]sulfanylethyl]benzoic acid
4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-1-heptyl-2-hydroxyindol-5-yl]sulfanylethyl]benzoic acid (PubChem CID 135414304) has the molecular formula C31H33FN4O4S
and a molecular weight of 576.69 g/mol. Its IUPAC name is 4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-1-heptyl-2-hydroxyindol-5-yl]sulfanylethyl]benzoic acid.
Molecular Properties
| Compound Name | 4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-1-heptyl-2-hydroxyindol-5-yl]sulfanylethyl]benzoic acid |
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| PubChem CID | 135414304 |
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| Molecular Formula | C31H33FN4O4S |
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| Molecular Weight | 576.69 g/mol |
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| Exact Mass | 576.22 |
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| IUPAC Name | 4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-1-heptyl-2-hydroxyindol-5-yl]sulfanylethyl]benzoic acid |
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| SMILES | CCCCCCCn1c(O)c(/N=N/C(=O)Nc2ccc(F)cc2)c2cc(SCCc3ccc(C(=O)O)cc3)ccc21 |
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| InChI | InChI=1S/C31H33FN4O4S/c1-2-3-4-5-6-18-36-27-16-15-25(41-19-17-21-7-9-22(10-8-21)30(38)39)20-26(27)28(29(36)37)34-35-31(40)33-24-13-11-23(32)12-14-24/h7-16,20,37H,2-6,17-19H2,1H3,(H,33,40)(H,38,39)/b35-34+ |
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| InChIKey | RUEJHUJTVACNOR-XAHDOWKMSA-N |
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| XLogP | 8.81 |
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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 | 13 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 576.69 |
| LogP ≤ 5 | 8.81 |
| 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-[(4-fluorophenyl)carbamoyldiazenyl]-1-heptyl-2-hydroxyindol-5-yl]sulfanylethyl]benzoic acid?
The IUPAC name of 4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-1-heptyl-2-hydroxyindol-5-yl]sulfanylethyl]benzoic acid (CID 135414304) is 4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-1-heptyl-2-hydroxyindol-5-yl]sulfanylethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-1-heptyl-2-hydroxyindol-5-yl]sulfanylethyl]benzoic acid?
The canonical SMILES for 4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-1-heptyl-2-hydroxyindol-5-yl]sulfanylethyl]benzoic acid is CCCCCCCn1c(O)c(/N=N/C(=O)Nc2ccc(F)cc2)c2cc(SCCc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-1-heptyl-2-hydroxyindol-5-yl]sulfanylethyl]benzoic acid?
The InChIKey is RUEJHUJTVACNOR-XAHDOWKMSA-N. The full InChI is InChI=1S/C31H33FN4O4S/c1-2-3-4-5-6-18-36-27-16-15-25(41-19-17-21-7-9-22(10-8-21)30(38)39)20-26(27)28(29(36)37)34-35-31(40)33-24-13-11-23(32)12-14-24/h7-16,20,37H,2-6,17-19H2,1H3,(H,33,40)(H,38,39)/b35-34+.
What are the key properties of 4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-1-heptyl-2-hydroxyindol-5-yl]sulfanylethyl]benzoic acid?
4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-1-heptyl-2-hydroxyindol-5-yl]sulfanylethyl]benzoic acid has a molecular weight of 576.69 g/mol, XLogP of 8.81, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[(4-fluorophenyl)carbamoyldiazenyl]-1-heptyl-2-hydroxyindol-5-yl]sulfanylethyl]benzoic acid is sourced from PubChem (CID 135414304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).