1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPANOYL)AMINO]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as phenylpropylamines. These are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-1-amine.

Phenylpropylamines

Organic compounds

Benzenoids

Benzene and substituted derivatives

Phenylpropylamines

Calculated Property

kind Value Source
logP 2.88 ALOGPS
logS -4.1 ALOGPS
Water Solubility 3.20e-02 g/l ALOGPS
logP 2.39 ChemAxon
IUPAC Name 1-[(2R)-1-hydroxy-4-[6-(3-phenylpropanamido)-1H-indol-1-yl]butan-2-yl]-1H-imidazole-4-carboxamide ChemAxon
Traditional IUPAC Name 1-[(2R)-1-hydroxy-4-[6-(3-phenylpropanamido)indol-1-yl]butan-2-yl]imidazole-4-carboxamide ChemAxon
Molecular Weight 445.5136 ChemAxon
Monoisotopic Weight 445.211389755 ChemAxon
SMILES [H][C@](CO)(CCN1C=CC2=C1C=C(NC(=O)CCC1=CC=CC=C1)C=C2)N1C=NC(=C1)C(N)=O ChemAxon
Molecular Formula C25H27N5O3 ChemAxon
InChI InChI=1S/C25H27N5O3/c26-25(33)22-15-30(17-27-22)21(16-31)11-13-29-12-10-19-7-8-20(14-23(19)29)28-24(32)9-6-18-4-2-1-3-5-18/h1-5,7-8,10,12,14-15,17,21,31H,6,9,11,13,16H2,(H2,26,33)(H,28,32)/t21-/m1/s1 ChemAxon
InChIKey InChIKey=GUYYFMCFEPDDFL-OAQYLSRUSA-N ChemAxon
Polar Surface Area (PSA) 115.17 ChemAxon
Refractivity 127.7 ChemAxon
Polarizability 48.16 ChemAxon
Rotatable Bond Count 10 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 13.54 ChemAxon
pKa (strongest basic) 3.53 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Adenosine deaminase : in Human