Propanoic acid, 2-dimethylamino-3-(3-indolyl), methyl ester
PubChem CID: 289078
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| Compound Synonyms | 82596-81-4, CHEMBL273276, SCHEMBL10867367, Propanoic acid, 2-dimethylamino-3-(3-indolyl), methyl ester, NSC150508, NSC-150508 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 45.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | COC=O)CNC)C))Ccc[nH]cc5cccc6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CCC2NCCC2C1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 294.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-(dimethylamino)-3-(1H-indol-3-yl)propanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H18N2O2 |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Inchi Key | QFHMLRWKLHONAO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | n,n-dimethyl tryptophan methyl ester, n,n-dimethyltryptophan methyl ester |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, COC(C)=O, c[nH]c |
| Compound Name | Propanoic acid, 2-dimethylamino-3-(3-indolyl), methyl ester |
| Exact Mass | 246.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.137 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H18N2O2/c1-16(2)13(14(17)18-3)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3 |
| Smiles | CN(C)C(CC1=CNC2=CC=CC=C21)C(=O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Desmodium Triflorum (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Erythrina Variegata (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172363178