methyl (2S)-3-methyl-2-[(1-methyl-1H-indol-6-yl)formamido]butanoate

• ChemBase ID: 223643
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: N(C(=O)c1cc2n(ccc2cc1)C)[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C16H20N2O3/c1-10(2)14(16(20)21-4)17-15(19)12-6-5-11-7-8-18(3)13(11)9-12/h5-10,14H,1-4H3,(H,17,19)/t14-/m0/s1
• InChIKey: XKNVIODIGBSTOW-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-methyl-2-[(1-methyl-1H-indol-6-yl)formamido]butanoate
• IUPAC Traditional name: methyl (2S)-3-methyl-2-[(1-methylindol-6-yl)formamido]butanoate

Database IDs

• PubChem SID: 164279553
• PubChem CID: 49652383

CALCULATED PROPERTIES

• Acid pKa: 15.000952
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.450137
• LogD (pH = 7.4): 2.4501371
• Log P: 2.4501371
• Molar Refractivity: 80.3595 cm^3
• Polarizability: 31.93722 Å^3
• Polar Surface Area: 60.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds