(2S)-2-[(1-methyl-1H-indol-2-yl)formamido]propanoic acid

• ChemBase ID: 224336
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N[C@H](C(=O)O)C
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1cc2c(n1C)cccc2)C
• InChI: InChI=1S/C13H14N2O3/c1-8(13(17)18)14-12(16)11-7-9-5-3-4-6-10(9)15(11)2/h3-8H,1-2H3,(H,14,16)(H,17,18)/t8-/m0/s1
• InChIKey: KLCXLVJQJFDFPJ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280246
• PubChem CID: 51052303

CALCULATED PROPERTIES

• Acid pKa: 3.995732
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.17683198
• LogD (pH = 7.4): -1.8247646
• Log P: 1.336749
• Molar Refractivity: 66.4723 cm^3
• Polarizability: 26.166918 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds