4-hydroxy-1H-indole-3-carbaldehyde
CNP0083873.0 · C9H7NO2 · View on COCONUT ↗
Identifiers
| Name | 4-hydroxy-1H-indole-3-carbaldehyde |
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| IUPAC Name | 4-hydroxy-1~{H}-indole-3-carbaldehyde |
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| COCONUT ID | CNP0083873.0 |
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| CAS | 81779-27-3 |
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| InChIKey | QLBZIZLLMNWTHG-UHFFFAOYSA-N |
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| InChI | InChI=1S/C9H7NO2/c11-5-6-4-10-7-2-1-3-8(12)9(6)7/h1-5,10,12H |
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| SMILES | O=CC1=CNC2=CC=CC(O)=C12 |
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Properties
| Molecular Formula | C9H7NO2 |
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| Molecular Weight | 161.16 |
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| Exact Mass | 161.04768 |
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| Log P (ALogP) | 1.69 |
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| TPSA | 53.09 |
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| H-Bond Donors / Acceptors | 2 / 2 |
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| Rotatable Bonds | 1 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.63 |
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| NP-likeness | 0.75 |
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Classification
| NP Pathway | Alkaloids |
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| NP Superclass | Tryptophan alkaloids |
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| NP Class | Simple indole alkaloids |
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| Chemical Superclass | Organoheterocyclic compounds |
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| Chemical Class | Indoles and derivatives |
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| Chemical Subclass | Indolecarboxylic acids and derivatives |
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Reported in GR-MAPs Plants
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.
