3-[(1-methyl-1H-indol-4-yl)formamido]propanoic acid

• ChemBase ID: 224305
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: c12ccn(c1cccc2C(=O)NCCC(=O)O)C
• Canonical SMILES: OC(=O)CCNC(=O)c1cccc2c1ccn2C
• InChI: InChI=1S/C13H14N2O3/c1-15-8-6-9-10(3-2-4-11(9)15)13(18)14-7-5-12(16)17/h2-4,6,8H,5,7H2,1H3,(H,14,18)(H,16,17)
• InChIKey: ZXHNNEZLPJWOEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-methyl-1H-indol-4-yl)formamido]propanoic acid
• IUPAC Traditional name: 3-[(1-methylindol-4-yl)formamido]propanoic acid

Database IDs

• PubChem SID: 164280215
• PubChem CID: 51052280

CALCULATED PROPERTIES

• Acid pKa: 4.226184
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.20894411
• LogD (pH = 7.4): -1.9304769
• Log P: 1.0849962
• Molar Refractivity: 66.8003 cm^3
• Polarizability: 26.164486 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