3-[5-methoxy-2-(methoxycarbonyl)-1H-indol-3-yl]prop-2-enoic acid

• ChemBase ID: 813061
• Molecular Formular: C14H13NO5
• Molecular Mass: 275.25672
• Monoisotopic Mass: 275.07937252
• SMILES: c1(c(c2cc(ccc2[nH]1)OC)C=CC(=O)O)C(=O)OC
• Canonical SMILES: COc1ccc2c(c1)c(C=CC(=O)O)c([nH]2)C(=O)OC
• InChI: InChI=1S/C14H13NO5/c1-19-8-3-5-11-10(7-8)9(4-6-12(16)17)13(15-11)14(18)20-2/h3-7,15H,1-2H3,(H,16,17)
• InChIKey: XYFRHHAYSXIKGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-methoxy-2-(methoxycarbonyl)-1H-indol-3-yl]prop-2-enoic acid
• IUPAC Traditional name: 3-[5-methoxy-2-(methoxycarbonyl)-1H-indol-3-yl]prop-2-enoic acid
• Synonyms: METHYL 3-(2-CARBOXY-VINYL)-5-METHOXY-1H-INDOLE-2-CARBOXYLATE

Database IDs

• CAS Number: 885273-71-2

CALCULATED PROPERTIES

• Acid pKa: 4.1442175
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.62904125
• LogD (pH = 7.4): -1.0699815
• Log P: 2.0006552
• Molar Refractivity: 72.5124 cm^3
• Polarizability: 28.35952 Å^3
• Polar Surface Area: 88.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%