2-[1-(propan-2-yl)-1H-indol-3-yl]acetic acid

• ChemBase ID: 120221
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: n1(cc(c2c1cccc2)CC(=O)O)C(C)C
• Canonical SMILES: OC(=O)Cc1cn(c2c1cccc2)C(C)C
• InChI: InChI=1S/C13H15NO2/c1-9(2)14-8-10(7-13(15)16)11-5-3-4-6-12(11)14/h3-6,8-9H,7H2,1-2H3,(H,15,16)
• InChIKey: FVXAMIIYSHWIFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(propan-2-yl)-1H-indol-3-yl]acetic acid
• IUPAC Traditional name: (1-isopropylindol-3-yl)acetic acid
• Synonyms: 2-(1-isopropyl-1H-indol-3-yl)acetic acid

Database IDs

• PubChem SID: 162214574
• PubChem CID: 58375552

CALCULATED PROPERTIES

• Acid pKa: 4.8132377
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9394366
• LogD (pH = 7.4): 0.16585492
• Log P: 2.7068152
• Molar Refractivity: 62.5162 cm^3
• Polarizability: 25.174433 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds