(2E)-3-[1-(2-cyanoethyl)-1H-indol-3-yl]prop-2-enoic acid

• ChemBase ID: 234977
• Molecular Formular: C14H12N2O2
• Molecular Mass: 240.25728
• Monoisotopic Mass: 240.08987763
• SMILES: n1(cc(c2c1cccc2)/C=C/C(=O)O)CCC#N
• Canonical SMILES: N#CCCn1cc(c2c1cccc2)/C=C/C(=O)O
• InChI: InChI=1S/C14H12N2O2/c15-8-3-9-16-10-11(6-7-14(17)18)12-4-1-2-5-13(12)16/h1-2,4-7,10H,3,9H2,(H,17,18)/b7-6+
• InChIKey: UJSPGFDSPNNZFP-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[1-(2-cyanoethyl)-1H-indol-3-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoic acid
• Synonyms: (2E)-3-[1-(2-cyanoethyl)-1H-indol-3-yl]acrylic acid

Database IDs

• MDL Number: MFCD06357867
• PubChem SID: 164290887
• PubChem CID: 2512614

CALCULATED PROPERTIES

• Acid pKa: 4.1397395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.85559577
• LogD (pH = 7.4): -0.8420697
• Log P: 2.2314692
• Molar Refractivity: 68.8064 cm^3
• Polarizability: 26.763432 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.15

Product Information

• Purity: 95%