General Information of the Compound
Compound ID
CP0543104
Compound Name
(E)-3-[4-[(E)-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
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Structure
Formula
C27H23NO2
Molecular Weight
393.486
Canonical SMILES
CC\C(=C(\c1ccc(\C=C\C(O)=O)cc1)c1ccc2[nH]ccc2c1)c1ccccc1
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InChI
InChI=1S/C27H23NO2/c1-2-24(20-6-4-3-5-7-20)27(23-13-14-25-22(18-23)16-17-28-25)21-11-8-19(9-12-21)10-15-26(29)30/h3-18,28H,2H2,1H3,(H,29,30)/b15-10+,27-24+
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InChIKey
NNQKLLSZBAAXTB-UXNQVWTBSA-N
Physicochemical Property
logP
6.6348
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
53.09
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
1
Complexity
30

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 56942249
SID: 135644503
ChEMBL ID
CHEMBL3581638
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00886, Estrogen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000083 MCF-7 Homo sapiens (Human)  1
1
EC50 = 3 nM
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