2-[(1-methyl-1H-indol-4-yl)formamido]acetic acid

• ChemBase ID: 224320
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c12ccn(c1cccc2C(=O)NCC(=O)O)C
• Canonical SMILES: OC(=O)CNC(=O)c1cccc2c1ccn2C
• InChI: InChI=1S/C12H12N2O3/c1-14-6-5-8-9(3-2-4-10(8)14)12(17)13-7-11(15)16/h2-6H,7H2,1H3,(H,13,17)(H,15,16)
• InChIKey: AJQWLAJLBZQDIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-methyl-1H-indol-4-yl)formamido]acetic acid
• IUPAC Traditional name: [(1-methylindol-4-yl)formamido]acetic acid

Database IDs

• PubChem SID: 164280230
• PubChem CID: 51052291

CALCULATED PROPERTIES

• Log P: 0.84798354
• Molar Refractivity: 62.1009 cm^3
• Polarizability: 24.32606 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.9454632
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.71392554
• LogD (pH = 7.4): -2.3415282

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds