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

• ChemBase ID: 224377
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C12H12N2O3/c1-14-9-5-3-2-4-8(9)6-10(14)12(17)13-7-11(15)16/h2-6H,7H2,1H3,(H,13,17)(H,15,16)
• InChIKey: CWSLEHFYHTTZEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280287
• PubChem CID: 51052332

CALCULATED PROPERTIES

• Acid pKa: 3.9742668
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.76621914
• LogD (pH = 7.4): -2.4056592
• Log P: 0.7679847
• Molar Refractivity: 61.9784 cm^3
• Polarizability: 24.328533 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