1-(4-IODOBENZOYL)-5-METHOXY-2-METHYL INDOLE-3-ACETIC ACID

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as benzoylindoles. These are organic compounds containing an indole attached to a benzoyl moiety through the acyl group.

Benzoylindoles

Organic compounds

Organoheterocyclic compounds

Indoles and derivatives

Benzoylindoles

Calculated Property

kind Value Source
logP 4.32 ALOGPS
logS -4.9 ALOGPS
Water Solubility 5.12e-03 g/l ALOGPS
logP 3.85 ChemAxon
IUPAC Name 2-[1-(4-iodobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid ChemAxon
Traditional IUPAC Name [1-(4-iodobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid ChemAxon
Molecular Weight 449.2391 ChemAxon
Monoisotopic Weight 449.012401425 ChemAxon
SMILES COC1=CC=C2N(C(=O)C3=CC=C(I)C=C3)C(C)=C(CC(O)=O)C2=C1 ChemAxon
Molecular Formula C19H16INO4 ChemAxon
InChI InChI=1S/C19H16INO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) ChemAxon
InChIKey InChIKey=CXBFZYKAVCAPSV-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 68.53 ChemAxon
Refractivity 103.37 ChemAxon
Polarizability 40.05 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 3.84 ChemAxon
pKa (strongest basic) -2.3 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Prostaglandin G/H synthase 1 : in Human