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

• ChemBase ID: 225308
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: c12ccn(c2cccc1C(=O)N[C@H](C(=O)OC)CC(C)C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1cccc2c1ccn2C)CC(C)C
• InChI: InChI=1S/C17H22N2O3/c1-11(2)10-14(17(21)22-4)18-16(20)13-6-5-7-15-12(13)8-9-19(15)3/h5-9,11,14H,10H2,1-4H3,(H,18,20)/t14-/m0/s1
• InChIKey: CPZSYOZQTLNXIJ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281218
• PubChem CID: 56763522

CALCULATED PROPERTIES

• Acid pKa: 15.347186
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.816752
• LogD (pH = 7.4): 2.816752
• Log P: 2.816752
• Molar Refractivity: 85.0375 cm^3
• Polarizability: 33.781742 Å^3
• Polar Surface Area: 60.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds