5-methoxy-1-(propan-2-yl)-1H-indole-3-carboxylic acid

• ChemBase ID: 120311
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: c1(c2c(n(c1)C(C)C)ccc(c2)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(cn2C(C)C)C(=O)O
• InChI: InChI=1S/C13H15NO3/c1-8(2)14-7-11(13(15)16)10-6-9(17-3)4-5-12(10)14/h4-8H,1-3H3,(H,15,16)
• InChIKey: CIVUJVZZBGSUDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1-(propan-2-yl)-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 1-isopropyl-5-methoxyindole-3-carboxylic acid
• Synonyms: 1-isopropyl-5-methoxy-1H-indole-3-carboxylic acid

Database IDs

• PubChem SID: 162214664
• PubChem CID: 71308022

CALCULATED PROPERTIES

• Acid pKa: 3.5467844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6223245
• LogD (pH = 7.4): -0.79190016
• Log P: 2.5689785
• Molar Refractivity: 64.928 cm^3
• Polarizability: 25.82183 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true