(2E)-3-(1-methyl-1H-indol-5-yl)prop-2-enoic acid

• ChemBase ID: 58767
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c1cc(cc2c1n(cc2)C)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1ccc2c(c1)ccn2C
• InChI: InChI=1S/C12H11NO2/c1-13-7-6-10-8-9(2-4-11(10)13)3-5-12(14)15/h2-8H,1H3,(H,14,15)/b5-3+
• InChIKey: IZZVPUQKWOCNSS-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1-methyl-1H-indol-5-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(1-methylindol-5-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(1-Methyl-1H-indol-5-yl)acrylic acid

Database IDs

• MDL Number: MFCD16618455
• PubChem SID: 162063530
• PubChem CID: 51342101

CALCULATED PROPERTIES

• Acid pKa: 4.6642313
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5644648
• LogD (pH = 7.4): -0.21328218
• Log P: 2.4585242
• Molar Refractivity: 59.0431 cm^3
• Polarizability: 23.167948 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false