(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin)
Basic information
- CAS
175702-01-9- Standard SMILES
O=C(/C=C/c1ccc(O)cc1)NCCc1c[nH]c2ccc(O)c(-c3c(O)ccc4[nH]cc(CCNC(=O)/C=C/c5ccc(O)cc5)c34)c12- InChIKey
OIUNULHHOJRJBI-IAGONARPSA-N- Molecular formula
- C38H34N4O6
- Average molar mass
- 642.7 g/mol
- Monoisotopic mass
- 642.24783482
Overview
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin) is a member of hydroxyindoles.
Names & identifiers
- Preferred name
- (E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin)
- IUPAC
- (E)-N-[2-[5-hydroxy-4-[5-hydroxy-3-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]ethyl]-1H-indol-4-yl]-1H-indol-3-yl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
Names & synonyms
(E,E)-4,4''-Bi(N-4-hydroxycinnamoylserotonin)CHEMBL4210833CHEBI:192316DTXSID801106158175702-01-9(2E)-N-{2-[5-hydroxy-4-(5-hydroxy-3-{2-[(2E)-3-(4-hydroxyphenyl)prop-2-enamido]ethyl}-1H-indol-4-yl)-1H-indol-3-yl]ethyl}-3-(4-hydroxyphenyl)prop-2-enamide(2E,2a(2)E)-N,Na(2)-[(5,5a(2)-Dihydroxy[4,4a(2)-bi-1H-indole]-3,3a(2)-diyl)di-2,1-ethanediyl]bis[3-(4-hydroxyphenyl)-2-propenamide](E)-N-[2-[5-hydroxy-4-[5-hydroxy-3-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]ethyl]-1H-indol-4-yl]-1H-indol-3-yl]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
Database identifiers
- CAS
175702-01-9- PubChem CID
- 11764751
- DTXSID
DTXSID801106158- ChEMBL
CHEMBL4210833- ChEBI
CHEBI:192316- Nikkaji
- J727.355J
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 171 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 11
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,030
Experimental & physicochemical properties
Melting Point180 - 182 °C
Physical DescriptionSolid
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…