(2S)-2-[(1,5-dimethyl-1H-indol-2-yl)formamido]propanoic acid

• ChemBase ID: 212199
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: c1(n(c2c(c1)cc(cc2)C)C)C(=O)N[C@H](C(=O)O)C
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1cc2c(n1C)ccc(c2)C)C
• InChI: InChI=1S/C14H16N2O3/c1-8-4-5-11-10(6-8)7-12(16(11)3)13(17)15-9(2)14(18)19/h4-7,9H,1-3H3,(H,15,17)(H,18,19)/t9-/m0/s1
• InChIKey: CXQPMQFYVNFOEH-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(1,5-dimethyl-1H-indol-2-yl)formamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[(1,5-dimethylindol-2-yl)formamido]propanoic acid

Database IDs

• PubChem SID: 164268109
• PubChem CID: 7070021

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.8848484
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.22986622
• LogD (pH = 7.4): -1.3711836
• Log P: 1.8501703
• Molar Refractivity: 71.5135 cm^3
• Polarizability: 27.928545 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds