1-(propan-2-yl)-1H-indole-6-carboxylic acid

• ChemBase ID: 120270
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: n1(c2cc(C(=O)O)ccc2cc1)C(C)C
• Canonical SMILES: OC(=O)c1ccc2c(c1)n(cc2)C(C)C
• InChI: InChI=1S/C12H13NO2/c1-8(2)13-6-5-9-3-4-10(12(14)15)7-11(9)13/h3-8H,1-2H3,(H,14,15)
• InChIKey: WUGHVWTWRRQKDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H-indole-6-carboxylic acid
• IUPAC Traditional name: 1-isopropylindole-6-carboxylic acid
• Synonyms: 1-isopropyl-1H-indole-6-carboxylic acid

Database IDs

• PubChem SID: 162214623
• PubChem CID: 29038140

CALCULATED PROPERTIES

• Acid pKa: 3.901157
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1220696
• LogD (pH = 7.4): -0.4863434
• Log P: 2.7266498
• Molar Refractivity: 58.4648 cm^3
• Polarizability: 23.309805 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds