(4-methoxy-1H-indol-3-yl)methanamine
CNP0113167.0 · C10H12N2O · View on COCONUT ↗
Identifiers
| Name | (4-methoxy-1H-indol-3-yl)methanamine |
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| IUPAC Name | (4-methoxy-1~{H}-indol-3-yl)methanamine |
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| COCONUT ID | CNP0113167.0 |
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| CAS | 153310-48-6 |
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| InChIKey | YKDYCKHEKOEVJM-UHFFFAOYSA-N |
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| InChI | InChI=1S/C10H12N2O/c1-13-9-4-2-3-8-10(9)7(5-11)6-12-8/h2-4,6,12H,5,11H2,1H3 |
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| SMILES | COC1=CC=CC2=C1C(CN)=CN2 |
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Properties
| Molecular Formula | C10H12N2O |
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| Molecular Weight | 176.22 |
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| Exact Mass | 176.09496 |
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| Log P (ALogP) | 1.64 |
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| TPSA | 51.04 |
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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 | 0.73 |
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| NP-likeness | 0.10 |
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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 | Indoles |
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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.
