3-(1H-Indol-3-Yl)-2-(Trimethylazaniumyl)Propanoate
PubChem CID: 3861164
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| Compound Synonyms | DL-Hypaphorine, 3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate, 64363-86-6, DTXSID70964100, MLS000876774, CHEMBL448328, SCHEMBL4736466, CHEBI:181719, DTXCID101391811, HMS2271P06, HY-N2179, NSC130253, AKOS037515128, NSC-130253, Hypaphorine, >=95% (LC/MS-ELSD), AC-34901, AS-82968, SMR000440569, CS-0019487, 3-(1H-indol-3-yl)-2-(trimethylammonio)propanoate |
|---|---|
| Topological Polar Surface Area | 55.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 306.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q962Y6, P10253, P06746, P27695 |
| Iupac Name | 3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate |
| Prediction Hob | 1.0 |
| Target Id | NPT60, NPT59 |
| Xlogp | 2.9 |
| Molecular Formula | C14H18N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AOHCBEAZXHZMOR-UHFFFAOYSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | 0.322 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.998 |
| Compound Name | 3-(1H-Indol-3-Yl)-2-(Trimethylazaniumyl)Propanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 246.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.137 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 246.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4261220000000003 |
| Inchi | InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3 |
| Smiles | C[N+](C)(C)C(CC1=CNC2=CC=CC=C21)C(=O)[O-] |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Precatorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aconitum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Desmodium Gangeticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Erythrina Variegata (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Fallopia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Hedysarum Polybotrys (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Pterocarpus Officinalis (Plant) Rel Props:Source_db:npass_chem_all