5-Methoxyindole-2-carboxylic acid
CNP0330597.0 · C10H9NO3 · View on COCONUT ↗
Identifiers
| Name | 5-Methoxyindole-2-carboxylic acid |
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| IUPAC Name | 5-methoxy-1~{H}-indole-2-carboxylic acid |
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| COCONUT ID | CNP0330597.0 |
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| CAS | 4382-54-1 |
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| InChIKey | YEBJVSLNUMZXRJ-UHFFFAOYSA-N |
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| InChI | InChI=1S/C10H9NO3/c1-14-7-2-3-8-6(4-7)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13) |
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| SMILES | COC1=CC=C2NC(C(=O)O)=CC2=C1 |
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Properties
| Molecular Formula | C10H9NO3 |
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| Molecular Weight | 191.19 |
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| Exact Mass | 191.05824 |
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| Log P (ALogP) | 1.87 |
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| TPSA | 62.32 |
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| H-Bond Donors / Acceptors | 2 / 2 |
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| Rotatable Bonds | 2 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.76 |
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| NP-likeness | -0.46 |
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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.
