Nb-p-Coumaroyltryptamine
PubChem CID: 5458878
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| Compound Synonyms | Nb-p-Coumaroyltryptamine, 212707-60-3, (E)-N-[2-(3-Indolyl)ethyl]-3-(4-hydroxyphenyl)acrylamide, 2-Propenamide, 3-(4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]-, (2E)-, (E)-3-(4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide, (2E)-3-(4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide, MFCD30537121, N-Feruloyltryptamine, (2E)-3-(4-hydroxyphenyl)-N-(2-(1H-indol-3-yl)ethyl)prop-2-enamide, (E)-3-(4-hydroxyphenyl)-N-(2-(1H-indol-3-yl)ethyl)prop-2-enamide, 53905-12-7, p-coumaroyltryptamine, N-(p-Coumaroyl)-tryptamine, SCHEMBL798186, SCHEMBL798226, CHEMBL488849, CDMGLLBADMBULG-JXMROGBWSA-N, CHEBI:174932, (E)-N-(2-(1H-indol-3-yl)ethyl)-3-(4-hydroxyphenyl)acrylamide, AC5561, AKOS016811508, AC-29783, CS-12365, (E)-N-(2-(1H-indol-3-yl)ethyl)-3-(4-hydroxyphenyl) acrylamide, 1135133-25-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCC1CCC2CCCCC21)CCC1CCCCC1 |
| Np Classifier Class | Cinnamic acid amides |
| Deep Smiles | O=C/C=C/cccccc6))O)))))))NCCcc[nH]cc5cccc6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Description | Found in kernels of sweet corn (Zea mays) |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)NCCC1CNC2CCCCC12 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide |
| Class | Cinnamic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycinnamic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H18N2O2 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)NCCc1c[nH]c2ccccc12 |
| Inchi Key | CDMGLLBADMBULG-JXMROGBWSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | Nb-p-Coumaroyltryptamine, (2E)-3-(4-Hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enimidate, n-feruloyltryptamine |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(=O)NC, cO, c[nH]c |
| Compound Name | Nb-p-Coumaroyltryptamine |
| Kingdom | Organic compounds |
| Exact Mass | 306.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.137 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 306.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H18N2O2/c22-16-8-5-14(6-9-16)7-10-19(23)20-12-11-15-13-21-18-4-2-1-3-17(15)18/h1-10,13,21-22H,11-12H2,(H,20,23)/b10-7+ |
| Smiles | C1=CC=C2C(=C1)C(=CN2)CCNC(=O)/C=C/C3=CC=C(C=C3)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Coumaric acids and derivatives |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Reference:ISBN:9788172361792