3-(1H-indol-3-yl)-2-[(5-methylfuran-2-yl)formamido]propanoic acid

• ChemBase ID: 13987
• Molecular Formular: C17H16N2O4
• Molecular Mass: 312.31994
• Monoisotopic Mass: 312.111007
• SMILES: c12c(CC(NC(=O)c3oc(cc3)C)C(=O)O)c[nH]c1cccc2
• Canonical SMILES: OC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)c1ccc(o1)C
• InChI: InChI=1S/C17H16N2O4/c1-10-6-7-15(23-10)16(20)19-14(17(21)22)8-11-9-18-13-5-3-2-4-12(11)13/h2-7,9,14,18H,8H2,1H3,(H,19,20)(H,21,22)
• InChIKey: JKKNHOYMARTPDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-2-[(5-methylfuran-2-yl)formamido]propanoic acid
• IUPAC Traditional name: 3-(1H-indol-3-yl)-2-[(5-methylfuran-2-yl)formamido]propanoic acid
• Synonyms: 3-(1H-Indol-3-yl)-2-[(5-methyl-furan-2-carbonyl)-amino]-propionic acid

Database IDs

• MDL Number: MFCD01141154
• PubChem SID: 160977294
• PubChem CID: 3116865

CALCULATED PROPERTIES

• Acid pKa: 4.1816697
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.7731576
• LogD (pH = 7.4): -0.9366386
• Log P: 2.109206
• Molar Refractivity: 83.8577 cm^3
• Polarizability: 32.635006 Å^3
• Polar Surface Area: 95.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false