1-ethenyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid

• ChemBase ID: 10894
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: n1(c(cc2c1CCCC2)C(=O)O)C=C
• Canonical SMILES: C=Cn1c(cc2c1CCCC2)C(=O)O
• InChI: InChI=1S/C11H13NO2/c1-2-12-9-6-4-3-5-8(9)7-10(12)11(13)14/h2,7H,1,3-6H2,(H,13,14)
• InChIKey: IWDLLWMCEOXYHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethenyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 1-ethenyl-4,5,6,7-tetrahydroindole-2-carboxylic acid
• Synonyms: 1-Vinyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 131172-72-0
• MDL Number: MFCD02044364
• PubChem SID: 160974201
• PubChem CID: 773804

CALCULATED PROPERTIES

• Acid pKa: 3.6033576
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.68329334
• LogD (pH = 7.4): -0.76645267
• Log P: 2.5754123
• Molar Refractivity: 54.0531 cm^3
• Polarizability: 20.36408 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