methyl (2S)-3-methyl-2-[(1-methyl-1H-indol-4-yl)formamido]butanoate

• ChemBase ID: 226822
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: C(=O)(N[C@H](C(=O)OC)C(C)C)c1c2ccn(c2ccc1)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1cccc2c1ccn2C
• InChI: InChI=1S/C16H20N2O3/c1-10(2)14(16(20)21-4)17-15(19)12-6-5-7-13-11(12)8-9-18(13)3/h5-10,14H,1-4H3,(H,17,19)/t14-/m0/s1
• InChIKey: QCZXSLLIYZEIEV-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-methyl-2-[(1-methyl-1H-indol-4-yl)formamido]butanoate
• IUPAC Traditional name: methyl (2S)-3-methyl-2-[(1-methylindol-4-yl)formamido]butanoate

Database IDs

• PubChem SID: 164282732
• PubChem CID: 71753972

CALCULATED PROPERTIES

• Acid pKa: 15.343911
• 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: 31.939486 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