1-Benzyl-5-Methoxy-2-Methyl-1h-Indol-3-Yl)-Acetic Acid

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as indole-3-acetic acid derivatives. These are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole.

Indole-3-acetic acid derivatives

Organic compounds

Organoheterocyclic compounds

Indoles and derivatives

Indolyl carboxylic acids and derivatives

Calculated Property

kind Value Source
logP 3.82 ALOGPS
logS -4.5 ALOGPS
Water Solubility 1.01e-02 g/l ALOGPS
logP 3.7 ChemAxon
IUPAC Name 2-(1-benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid ChemAxon
Traditional IUPAC Name (1-benzyl-5-methoxy-2-methylindol-3-yl)acetic acid ChemAxon
Molecular Weight 309.3591 ChemAxon
Monoisotopic Weight 309.136493479 ChemAxon
SMILES COC1=CC2=C(C=C1)N(CC1=CC=CC=C1)C(C)=C2CC(O)=O ChemAxon
Molecular Formula C19H19NO3 ChemAxon
InChI InChI=1S/C19H19NO3/c1-13-16(11-19(21)22)17-10-15(23-2)8-9-18(17)20(13)12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,21,22) ChemAxon
InChIKey InChIKey=ZEKCBTQHDTUHRJ-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 51.46 ChemAxon
Refractivity 89.57 ChemAxon
Polarizability 33.54 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 4.45 ChemAxon
pKa (strongest basic) -4.8 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

  • Phospholipase A2, membrane associated : in Human