3-[6-methoxy-2-(methoxycarbonyl)-1H-indol-3-yl]prop-2-enoic acid

• ChemBase ID: 813059
• Molecular Formular: C14H13NO5
• Molecular Mass: 275.25672
• Monoisotopic Mass: 275.07937252
• SMILES: c1(c(c2ccc(cc2[nH]1)OC)C=CC(=O)O)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1C=CC(=O)O)ccc(c2)OC
• InChI: InChI=1S/C14H13NO5/c1-19-8-3-4-9-10(5-6-12(16)17)13(14(18)20-2)15-11(9)7-8/h3-7,15H,1-2H3,(H,16,17)
• InChIKey: AOPOXEBHYBIYOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-methoxy-2-(methoxycarbonyl)-1H-indol-3-yl]prop-2-enoic acid
• IUPAC Traditional name: 3-[6-methoxy-2-(methoxycarbonyl)-1H-indol-3-yl]prop-2-enoic acid
• Synonyms: METHYL 3-(2-CARBOXY-VINYL)-6-METHOXY-1H-INDOLE-2-CARBOXYLATE

Database IDs

• CAS Number: 885273-67-6

CALCULATED PROPERTIES

• Acid pKa: 3.9701545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4624986
• LogD (pH = 7.4): -1.1753076
• Log P: 2.0006552
• Molar Refractivity: 72.5124 cm^3
• Polarizability: 28.359283 Å^3
• Polar Surface Area: 88.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%