methyl (2S)-2-[(1-methyl-1H-indol-5-yl)formamido]propanoate

• ChemBase ID: 224290
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: C(=O)(N[C@H](C(=O)OC)C)c1cc2c(n(cc2)C)cc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1ccc2c(c1)ccn2C)C
• InChI: InChI=1S/C14H16N2O3/c1-9(14(18)19-3)15-13(17)11-4-5-12-10(8-11)6-7-16(12)2/h4-9H,1-3H3,(H,15,17)/t9-/m0/s1
• InChIKey: HKBXWIUPOHQYKX-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(1-methyl-1H-indol-5-yl)formamido]propanoate
• IUPAC Traditional name: methyl (2S)-2-[(1-methylindol-5-yl)formamido]propanoate

Database IDs

• PubChem SID: 164280200
• PubChem CID: 51052266

CALCULATED PROPERTIES

• Acid pKa: 15.008607
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5626417
• LogD (pH = 7.4): 1.5626419
• Log P: 1.5626419
• Molar Refractivity: 71.3639 cm^3
• Polarizability: 28.25194 Å^3
• Polar Surface Area: 60.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds