3-[(1-methyl-1H-indol-2-yl)formamido]propanoic acid

• ChemBase ID: 224329
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNC(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C13H14N2O3/c1-15-10-5-3-2-4-9(10)8-11(15)13(18)14-7-6-12(16)17/h2-5,8H,6-7H2,1H3,(H,14,18)(H,16,17)
• InChIKey: STXFOZKLGDCLRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-methyl-1H-indol-2-yl)formamido]propanoic acid
• IUPAC Traditional name: 3-[(1-methylindol-2-yl)formamido]propanoic acid

Database IDs

• PubChem SID: 164280239
• PubChem CID: 12439550

CALCULATED PROPERTIES

• Acid pKa: 4.3183475
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.20239423
• LogD (pH = 7.4): -1.944563
• Log P: 1.0049974
• Molar Refractivity: 66.6778 cm^3
• Polarizability: 26.166954 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds