benzyl 3-(1H-indol-3-yl)propanoate
CNP0169779.0 · C18H17NO2 · View on COCONUT ↗
Identifiers
| Name | benzyl 3-(1H-indol-3-yl)propanoate |
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| IUPAC Name | benzyl 3-(1~{H}-indol-3-yl)propanoate |
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| COCONUT ID | CNP0169779.0 |
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| InChIKey | FLEDMTNAZUAUSS-UHFFFAOYSA-N |
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| InChI | InChI=1S/C18H17NO2/c20-18(21-13-14-6-2-1-3-7-14)11-10-15-12-19-17-9-5-4-8-16(15)17/h1-9,12,19H,10-11,13H2 |
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| SMILES | O=C(CCC1=CNC2=CC=CC=C12)OCC1=CC=CC=C1 |
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Properties
| Molecular Formula | C18H17NO2 |
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| Molecular Weight | 279.34 |
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| Exact Mass | 279.12593 |
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| Log P (ALogP) | 3.84 |
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| TPSA | 42.09 |
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| H-Bond Donors / Acceptors | 1 / 2 |
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| Rotatable Bonds | 5 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.72 |
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| NP-likeness | -0.18 |
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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 | Benzenoids |
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| Chemical Class | Benzene and substituted derivatives |
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| Chemical Subclass | Benzyloxycarbonyls |
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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.
