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

• ChemBase ID: 294703
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: O=C(c1[nH]c2c(c1)cccc2C(C)C)O
• Canonical SMILES: CC(c1cccc2c1[nH]c(c2)C(=O)O)C
• InChI: InChI=1S/C12H13NO2/c1-7(2)9-5-3-4-8-6-10(12(14)15)13-11(8)9/h3-7,13H,1-2H3,(H,14,15)
• InChIKey: FDRHWXHKWSSVBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(propan-2-yl)-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 7-isopropyl-1H-indole-2-carboxylic acid
• Synonyms: 7-Isopropyl-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 383132-25-0
• MDL Number: MFCD02664430
• PubChem SID: 180680234
• PubChem CID: 4652066

CALCULATED PROPERTIES

• Acid pKa: 3.615506
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0142035
• LogD (pH = 7.4): -0.44296306
• Log P: 2.894601
• Molar Refractivity: 58.469 cm^3
• Polarizability: 23.318527 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%