methyl 2-[(2E)-3-(furan-2-yl)prop-2-enamido]-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 131122
• Molecular Formular: C19H18N2O4
• Molecular Mass: 338.35722
• Monoisotopic Mass: 338.12665707
• SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)/C=C/c1ccco1
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)/C=C/c1ccco1
• InChI: InChI=1S/C19H18N2O4/c1-24-19(23)17(21-18(22)9-8-14-5-4-10-25-14)11-13-12-20-16-7-3-2-6-15(13)16/h2-10,12,17,20H,11H2,1H3,(H,21,22)/b9-8+
• InChIKey: ZZVGGCCUMFTDHV-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2E)-3-(furan-2-yl)prop-2-enamido]-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: methyl 2-[(2E)-3-(furan-2-yl)prop-2-enamido]-3-(1H-indol-3-yl)propanoate
• Synonyms: N-(3-[2-Furyl]acryloyl)-L-tryptophan methyl ester

Database IDs

• CAS Number: 36020-62-9
• MDL Number: MFCD00037940
• PubChem SID: 162225400
• PubChem CID: 5863835

CALCULATED PROPERTIES

• Acid pKa: 12.484491
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5607908
• LogD (pH = 7.4): 2.5607932
• Log P: 2.5607963
• Molar Refractivity: 93.2228 cm^3
• Polarizability: 36.682076 Å^3
• Polar Surface Area: 84.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3