Centcyamine, (Z)-
PubChem CID
10472191
Structure
Molecular Formula
Synonyms
- cis-Centcyamine
- Centcyamine, (Z)-
- Coumaroyl methoxytryptamine, (Z)-
- UNII-75P89E13KK
- 75P89E13KK
Molecular Weight
336.4 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2006-10-25
- Modify:2025-01-04
Description
Chemical Structure Depiction
(Z)-3-(4-hydroxyphenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
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-
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
DAYQHEUNAQSDHV-WTKPLQERSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
COC1=CC2=C(C=C1)NC=C2CCNC(=O)/C=C\C3=CC=C(C=C3)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C20H20N2O3
Computed by PubChem 2.2 (PubChem release 2024.11.20)
365540-94-9
- cis-Centcyamine
- Centcyamine, (Z)-
- Coumaroyl methoxytryptamine, (Z)-
- UNII-75P89E13KK
- 75P89E13KK
- 2-Propenamide, 3-(4-hydroxyphenyl)-N-(2-(5-methoxy-1H-indol-3-yl)ethyl)-, (2Z)-
- 365540-94-9
- (Z)-centcyamine
- (Z)-3-(4-hydroxyphenyl)-N-(2-(5-methoxy-1H-indol-3-yl)ethyl)prop-2-enamide
- (Z)-3-(4-hydroxyphenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide
- Q27266398
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
336.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3
Property Value
2.5
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
336.14739250 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
336.14739250 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
74.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
25
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
460
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linkingCENTCYAMINE, (Z)-https://gsrs.ncats.nih.gov/ginas/app/beta/substances/75P89E13KK
- Japan Chemical Substance Dictionary (Nikkaji)
- KNApSAcK Species-Metabolite Database
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Centcyamine, (Z)-https://www.wikidata.org/wiki/Q27266398LOTUS Treehttps://lotus.naturalproducts.net/
- Natural Product Activity and Species Source (NPASS)
- SpectraBaseCIS-CENTCYAMINE;(Z)-N-(4-HYDROXYCINNAMOYL)-5-METHOXYTRYPTAMINEhttps://spectrabase.com/spectrum/D6gA5R4Ekqh
- Wikidata(Z)-centcyaminehttps://www.wikidata.org/wiki/Q27266398
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS