1-(propan-2-yl)-1H-indole-4-carboxylic acid

• ChemBase ID: 120224
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: n1(c2c(cc1)c(C(=O)O)ccc2)C(C)C
• Canonical SMILES: OC(=O)c1cccc2c1ccn2C(C)C
• InChI: InChI=1S/C12H13NO2/c1-8(2)13-7-6-9-10(12(14)15)4-3-5-11(9)13/h3-8H,1-2H3,(H,14,15)
• InChIKey: BULZKWRARUNZFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H-indole-4-carboxylic acid
• IUPAC Traditional name: 1-isopropylindole-4-carboxylic acid
• Synonyms: 1-isopropyl-1H-indole-4-carboxylic acid

Database IDs

• PubChem SID: 162214577
• PubChem CID: 17763255

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.63738424
• Log P: 2.7266498
• Molar Refractivity: 58.4648 cm^3
• Polarizability: 23.312115 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.536899
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7704766

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds