General Information of the Compound
Compound ID
CP0722767
Compound Name
Cyclohexa-1,4-diene-1,2-dicarboxylic acid 1-{[2-(1H-indol-3-yl)-ethyl]-methyl-amide} 2-[[2-(1H-indol-3-yl)-ethyl]-(3-thiomorpholin-4-yl-propyl)-amide]
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Structure
Formula
C36H41N5O2S
Molecular Weight
607.824
Canonical SMILES
CN(CCc1c[nH]c2ccccc12)C(=O)c1ccccc1C(=O)N(CCCN1CCSCC1)CCc1c[nH]c2ccccc12
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InChI
InChI=1S/C36H41N5O2S/c1-39(19-15-27-25-37-33-13-6-4-9-29(27)33)35(42)31-11-2-3-12-32(31)36(43)41(18-8-17-40-21-23-44-24-22-40)20-16-28-26-38-34-14-7-5-10-30(28)34/h2-7,9-14,25-26,37-38H,8,15-24H2,1H3
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InChIKey
PLLWRXKRZRSORW-UHFFFAOYSA-N
Physicochemical Property
logP
6.0877
Rotatable Bonds
12
Heavy Atom Count
44
Polar Areas
75.44
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
44

"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: 10232566
SID: 15233548
ChEMBL ID
CHEMBL100297