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

• ChemBase ID: 120283
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c1(cn(c2c1cccc2)C(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1cn(c2c1cccc2)C(C)C
• InChI: InChI=1S/C12H13NO2/c1-8(2)13-7-10(12(14)15)9-5-3-4-6-11(9)13/h3-8H,1-2H3,(H,14,15)
• InChIKey: KJYJJNGAPCAIHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214636
• PubChem CID: 10397973

CALCULATED PROPERTIES

• Acid pKa: 3.5160754
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.75043523
• LogD (pH = 7.4): -0.6438723
• Log P: 2.7266498
• Molar Refractivity: 58.4648 cm^3
• Polarizability: 23.31542 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