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

• ChemBase ID: 120247
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: n1(cc(c2c1cccc2)CCC(=O)O)C(C)C
• Canonical SMILES: OC(=O)CCc1cn(c2c1cccc2)C(C)C
• InChI: InChI=1S/C14H17NO2/c1-10(2)15-9-11(7-8-14(16)17)12-5-3-4-6-13(12)15/h3-6,9-10H,7-8H2,1-2H3,(H,16,17)
• InChIKey: VOWPGMUMTCROQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214600
• PubChem CID: 53212400

CALCULATED PROPERTIES

• Acid pKa: 4.93028
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4785666
• LogD (pH = 7.4): 0.71648234
• Log P: 3.1513839
• Molar Refractivity: 67.1172 cm^3
• Polarizability: 27.020844 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds