2-(1H-indol-5-ylformamido)-3-methylpentanoic acid

• ChemBase ID: 213630
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: N(C(=O)c1cc2c([nH]cc2)cc1)C(C(=O)O)C(CC)C
• Canonical SMILES: CCC(C(C(=O)O)NC(=O)c1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C15H18N2O3/c1-3-9(2)13(15(19)20)17-14(18)11-4-5-12-10(8-11)6-7-16-12/h4-9,13,16H,3H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: GEKSEHFBMPYXLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-5-ylformamido)-3-methylpentanoic acid
• IUPAC Traditional name: 2-(1H-indol-5-ylformamido)-3-methylpentanoic acid

Database IDs

• PubChem SID: 164269540
• PubChem CID: 4868642

CALCULATED PROPERTIES

• Acid pKa: 4.039427
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.053458
• LogD (pH = 7.4): -0.6108913
• Log P: 2.5251355
• Molar Refractivity: 75.2947 cm^3
• Polarizability: 29.919792 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds