methyl 2-(1H-indol-3-yl)-4-oxopentanoate

• ChemBase ID: 181376
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: c1(c[nH]c2c1cccc2)C(C(=O)OC)CC(=O)C
• Canonical SMILES: COC(=O)C(c1c[nH]c2c1cccc2)CC(=O)C
• InChI: InChI=1S/C14H15NO3/c1-9(16)7-11(14(17)18-2)12-8-15-13-6-4-3-5-10(12)13/h3-6,8,11,15H,7H2,1-2H3
• InChIKey: KNAGWGRXAMMVKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1H-indol-3-yl)-4-oxopentanoate
• IUPAC Traditional name: methyl 2-(1H-indol-3-yl)-4-oxopentanoate

Database IDs

• PubChem SID: 164237286
• PubChem CID: 2817517

CALCULATED PROPERTIES

• Acid pKa: 14.982326
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8525889
• LogD (pH = 7.4): 1.8525889
• Log P: 1.8525889
• Molar Refractivity: 67.6132 cm^3
• Polarizability: 27.412434 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds