General Information of the Compound
Compound ID
CP0443606
Compound Name
N,N-dimethyl-1-[3-(4-phenylazepan-1-yl)propanoyl]-2,3-dihydroindole-2-carboxamide
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Structure
Formula
C26H33N3O2
Molecular Weight
419.569
Canonical SMILES
CN(C)C(=O)C1Cc2ccccc2N1C(=O)CCN1CCCC(CC1)c1ccccc1
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InChI
InChI=1S/C26H33N3O2/c1-27(2)26(31)24-19-22-11-6-7-13-23(22)29(24)25(30)15-18-28-16-8-12-21(14-17-28)20-9-4-3-5-10-20/h3-7,9-11,13,21,24H,8,12,14-19H2,1-2H3
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InChIKey
IFKJVOINCUWUAV-UHFFFAOYSA-N
Physicochemical Property
logP
3.6923
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
43.86
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
31

"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: 70686574
SID: 163460865
ChEMBL ID
CHEMBL2064144
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: PT01360, Nociceptin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 250 nM
   TI
   LI
   LO
   TS