General Information of the Compound
Compound ID
CP0491039
Compound Name
2-(ethoxycarbonyl)-1H-indole-5-carboxylic acid
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Synonyms
1264AJ
138731-14-3
1H-INDOLE-2,5-DICARBOXYLIC ACID 2-ETHYL ESTER
2-(ethoxycarbonyl)-1H-indole-5-carboxylic acid
2-(ethoxycarbonyl)indole-5-carboxylic acid
2-ETHOXYCABONYL-5-INDOLE CARBOXYLIC ACID
2-ethoxycarbonyl-1H-indole-5-carboxylic acid
AB49136
AC1Q34A5
AJ-66467
AKOS000161198
BDBM50268451
BS-14093
CAVYPAYXEMVXMS-UHFFFAOYSA-N
CHEMBL503643
CTK6F6093
DTXSID70592508
KS-00000BY1
MCULE-3298585220
MolPort-004-323-750
NCGC00341253-01
SBB019411
SCHEMBL1306748
STK695496
SY043081
ZINC14985904
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Structure
Formula
C12H11NO4
Molecular Weight
233.223
Canonical SMILES
CCOC(=O)c1cc2cc(ccc2[nH]1)C(O)=O
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InChI
InChI=1S/C12H11NO4/c1-2-17-12(16)10-6-8-5-7(11(14)15)3-4-9(8)13-10/h3-6,13H,2H2,1H3,(H,14,15)
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InChIKey
CAVYPAYXEMVXMS-UHFFFAOYSA-N
Physicochemical Property
logP
2.0428
Rotatable Bonds
3
Heavy Atom Count
17
Polar Areas
79.39
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
17

"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: 18071365
SID: 85180510
ChEMBL ID
CHEMBL503643
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: PT01194, Histamine H3 receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  2
1
EC50 = 5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01173, Histamine H3 receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 7 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 2-(ethoxycarbonyl)-1H-indole-5-carboxylic acid )
Drug Name 2-(ethoxycarbonyl)-1H-indole-5-carboxylic acid
Target(s)
Histamine H3 receptor (H3R)
 Target Info 
Inhibitor