General Information of the Compound
Compound ID
CP0442543
Compound Name
3-cyclopropylmethyl-1,2,3,4,5,6,7,8-octahydro-9H-azecino[5,4-b]indole
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Structure
Formula
C19H26N2
Molecular Weight
282.431
Canonical SMILES
C(C1CC1)N1CCCCCc2[nH]c3ccccc3c2CC1
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InChI
InChI=1S/C19H26N2/c1-2-7-19-17(16-6-3-4-8-18(16)20-19)11-13-21(12-5-1)14-15-9-10-15/h3-4,6,8,15,20H,1-2,5,7,9-14H2
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InChIKey
CNISFKKNHMIEDJ-UHFFFAOYSA-N
Physicochemical Property
logP
4.1488
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
19.03
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Complexity
21

"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: 11701907
SID: 16806516
ChEMBL ID
CHEMBL437888
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: PT01195, D(1A) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01169, D(1B) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS