1-(5-Carboxypentyl)-5-[(2,6-Dichlorobenzyl)Oxy]-1 H-Indole-2-Carboxylic Acid

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.

Indolecarboxylic acids and derivatives

Organic compounds

Organoheterocyclic compounds

Indoles and derivatives

Indolecarboxylic acids and derivatives

Calculated Property

kind Value Source
logP 4.51 ALOGPS
logS -5.7 ALOGPS
Water Solubility 8.23e-04 g/l ALOGPS
logP 5.54 ChemAxon
IUPAC Name 1-(5-carboxypentyl)-5-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid ChemAxon
Traditional IUPAC Name 1-(5-carboxypentyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid ChemAxon
Molecular Weight 450.312 ChemAxon
Monoisotopic Weight 449.079678201 ChemAxon
SMILES OC(=O)CCCCCN1C(=CC2=C1C=CC(OCC1=C(Cl)C=CC=C1Cl)=C2)C(O)=O ChemAxon
Molecular Formula C22H21Cl2NO5 ChemAxon
InChI InChI=1S/C22H21Cl2NO5/c23-17-5-4-6-18(24)16(17)13-30-15-8-9-19-14(11-15)12-20(22(28)29)25(19)10-3-1-2-7-21(26)27/h4-6,8-9,11-12H,1-3,7,10,13H2,(H,26,27)(H,28,29) ChemAxon
InChIKey InChIKey=JTGPYFFQVOIJKR-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 88.76 ChemAxon
Refractivity 114.6 ChemAxon
Polarizability 46.03 ChemAxon
Rotatable Bond Count 10 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 3.31 ChemAxon
pKa (strongest basic) -4.9 ChemAxon
Physiological Charge -2 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • 3-oxoacyl-[acyl-carrier-protein] synthase 3 : in Escherichia coli (strain K12)