3-(1-methyl-1H-indol-3-yl)prop-2-enoic acid

• ChemBase ID: 115424
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: n1(cc(c2c1cccc2)/C=C/C(=O)O)C
• Canonical SMILES: OC(=O)/C=C/c1cn(c2c1cccc2)C
• InChI: InChI=1S/C12H11NO2/c1-13-8-9(6-7-12(14)15)10-4-2-3-5-11(10)13/h2-8H,1H3,(H,14,15)/b7-6+
• InChIKey: YEDWQKRESZUTAZ-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-indol-3-yl)prop-2-enoic acid; (2E)-3-(1-methyl-1H-indol-3-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(1-methylindol-3-yl)prop-2-enoic acid; (2E)-3-(1-methylindol-3-yl)prop-2-enoic acid
• Synonyms: 3-(1-methyl-1H-indol-3-yl)prop-2-enoic acid; (2E)-3-(1-methyl-1H-indol-3-yl)acrylic acid

Database IDs

• MDL Number: MFCD06205366
• PubChem SID: 162100120
• PubChem CID: 5965649

CALCULATED PROPERTIES

• Acid pKa: 4.8980503
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7601553
• LogD (pH = 7.4): -0.0058287396
• Log P: 2.4585242
• Molar Refractivity: 59.0431 cm^3
• Polarizability: 23.170528 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Partition Coefficient: 2.983
• Hydrophobicity(logP): 2.695

Product Information

• Purity: 95%; 95+%