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

• ChemBase ID: 222883
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C16H20N2O3/c1-10(2)14(16(20)21-4)17-15(19)13-9-11-7-5-6-8-12(11)18(13)3/h5-10,14H,1-4H3,(H,17,19)/t14-/m0/s1
• InChIKey: SBLXCMGRIREEGT-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278793
• PubChem CID: 45490542

CALCULATED PROPERTIES

• Acid pKa: 15.928037
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3701382
• LogD (pH = 7.4): 2.3701382
• Log P: 2.3701382
• Molar Refractivity: 80.237 cm^3
• Polarizability: 31.942017 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