Centcyamine
PubChem CID: 636923
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| Compound Synonyms | Centcyamine, Clotholine, Coumaroyl methoxytryptamine, UNII-HE37GBK28Q, Coumaroyl methoxytryptamine, (E)-, HE37GBK28Q, Coumaroyl methoxytryptamine [INCI], 366452-03-1, 2-Propenamide, 3-(4-hydroxyphenyl)-N-(2-(5-methoxy-1H-indol-3-yl)ethyl)-, (2E)-, (E)-N-(4-hydroxycinnamoyl)-5-methoxytryptamine, (2E)-3-(4-hydroxyphenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acrylamide, 3-(4-Hydroxy-phenyl)-N-[2-(5-methoxy-1H-indol-3-yl)-ethyl]-acrylamide, (E)-3-(4-hydroxyphenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide, (2E)-3-(4-hydroxyphenyl)-N-(2-(5-methoxy-1H-indol-3-yl)ethyl)acrylamide, 3-(4-Hydroxy-phenyl)-N-(2-(5-methoxy-1H-indol-3-yl)-ethyl)-acrylamide, (E)-3-(4-hydroxyphenyl)-N-(2-(5-methoxy-1H-indol-3-yl)ethyl)prop-2-enamide, 2-propenamide, 3-(4-hydroxyphenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-, (2E)-, SCHEMBL798053, SCHEMBL798054, DAYQHEUNAQSDHV-RUDMXATFSA-N, Q27279884, Z1690622725, (E)-3-(4-hydroxyphenyl)-N-(2-(5-methoxy-1H-indol-3-yl)ethyl) acrylamide |
|---|---|
| Topological Polar Surface Area | 74.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(4-hydroxyphenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H20N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DAYQHEUNAQSDHV-RUDMXATFSA-N |
| Fcsp3 | 0.15 |
| Logs | -3.636 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.316 |
| Compound Name | Centcyamine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.147 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 336.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.2983242 |
| Inchi | InChI=1S/C20H20N2O3/c1-25-17-7-8-19-18(12-17)15(13-22-19)10-11-21-20(24)9-4-14-2-5-16(23)6-3-14/h2-9,12-13,22-23H,10-11H2,1H3,(H,21,24)/b9-4+ |
| Smiles | COC1=CC2=C(C=C1)NC=C2CCNC(=O)/C=C/C3=CC=C(C=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Centaurea Cyanus (Plant) Rel Props:Source_db:cmaup_ingredients