About 4-[3-[3-[(3-chlorophenyl)carbamoyldiazenyl]-2-hydroxy-1-pentylindol-5-yl]sulfanylpropyl]benzoic acid
4-[3-[3-[(3-chlorophenyl)carbamoyldiazenyl]-2-hydroxy-1-pentylindol-5-yl]sulfanylpropyl]benzoic acid (PubChem CID 135492852) has the molecular formula C30H31ClN4O4S
and a molecular weight of 579.12 g/mol. Its IUPAC name is 4-[3-[3-[(3-chlorophenyl)carbamoyldiazenyl]-2-hydroxy-1-pentylindol-5-yl]sulfanylpropyl]benzoic acid.
Molecular Properties
| Compound Name | 4-[3-[3-[(3-chlorophenyl)carbamoyldiazenyl]-2-hydroxy-1-pentylindol-5-yl]sulfanylpropyl]benzoic acid |
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| PubChem CID | 135492852 |
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| Molecular Formula | C30H31ClN4O4S |
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| Molecular Weight | 579.12 g/mol |
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| Exact Mass | 578.18 |
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| IUPAC Name | 4-[3-[3-[(3-chlorophenyl)carbamoyldiazenyl]-2-hydroxy-1-pentylindol-5-yl]sulfanylpropyl]benzoic acid |
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| SMILES | CCCCCn1c(O)c(/N=N/C(=O)Nc2cccc(Cl)c2)c2cc(SCCCc3ccc(C(=O)O)cc3)ccc21 |
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| InChI | InChI=1S/C30H31ClN4O4S/c1-2-3-4-16-35-26-15-14-24(40-17-6-7-20-10-12-21(13-11-20)29(37)38)19-25(26)27(28(35)36)33-34-30(39)32-23-9-5-8-22(31)18-23/h5,8-15,18-19,36H,2-4,6-7,16-17H2,1H3,(H,32,39)(H,37,38)/b34-33+ |
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| InChIKey | UALFNSLJFYGPQZ-JEIPZWNWSA-N |
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| XLogP | 8.93 |
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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 | 12 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 579.12 |
| LogP ≤ 5 | 8.93 |
| 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-chlorophenyl)carbamoyldiazenyl]-2-hydroxy-1-pentylindol-5-yl]sulfanylpropyl]benzoic acid?
The IUPAC name of 4-[3-[3-[(3-chlorophenyl)carbamoyldiazenyl]-2-hydroxy-1-pentylindol-5-yl]sulfanylpropyl]benzoic acid (CID 135492852) is 4-[3-[3-[(3-chlorophenyl)carbamoyldiazenyl]-2-hydroxy-1-pentylindol-5-yl]sulfanylpropyl]benzoic acid.
What is the SMILES notation for 4-[3-[3-[(3-chlorophenyl)carbamoyldiazenyl]-2-hydroxy-1-pentylindol-5-yl]sulfanylpropyl]benzoic acid?
The canonical SMILES for 4-[3-[3-[(3-chlorophenyl)carbamoyldiazenyl]-2-hydroxy-1-pentylindol-5-yl]sulfanylpropyl]benzoic acid is CCCCCn1c(O)c(/N=N/C(=O)Nc2cccc(Cl)c2)c2cc(SCCCc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[3-[3-[(3-chlorophenyl)carbamoyldiazenyl]-2-hydroxy-1-pentylindol-5-yl]sulfanylpropyl]benzoic acid?
The InChIKey is UALFNSLJFYGPQZ-JEIPZWNWSA-N. The full InChI is InChI=1S/C30H31ClN4O4S/c1-2-3-4-16-35-26-15-14-24(40-17-6-7-20-10-12-21(13-11-20)29(37)38)19-25(26)27(28(35)36)33-34-30(39)32-23-9-5-8-22(31)18-23/h5,8-15,18-19,36H,2-4,6-7,16-17H2,1H3,(H,32,39)(H,37,38)/b34-33+.
What are the key properties of 4-[3-[3-[(3-chlorophenyl)carbamoyldiazenyl]-2-hydroxy-1-pentylindol-5-yl]sulfanylpropyl]benzoic acid?
4-[3-[3-[(3-chlorophenyl)carbamoyldiazenyl]-2-hydroxy-1-pentylindol-5-yl]sulfanylpropyl]benzoic acid has a molecular weight of 579.12 g/mol, XLogP of 8.93, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[(3-chlorophenyl)carbamoyldiazenyl]-2-hydroxy-1-pentylindol-5-yl]sulfanylpropyl]benzoic acid is sourced from PubChem (CID 135492852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).