2-(2,3-dihydro-1H-indol-1-yl)pyridine-3-carboxylic acid

• ChemBase ID: 48500
• Molecular Formular: C14H12N2O2
• Molecular Mass: 240.25728
• Monoisotopic Mass: 240.08987763
• SMILES: N1(c2c(C(=O)O)cccn2)c2c(CC1)cccc2
• Canonical SMILES: OC(=O)c1cccnc1N1CCc2c1cccc2
• InChI: InChI=1S/C14H12N2O2/c17-14(18)11-5-3-8-15-13(11)16-9-7-10-4-1-2-6-12(10)16/h1-6,8H,7,9H2,(H,17,18)
• InChIKey: YXBCHINHKPQKEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-indol-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(2,3-dihydroindol-1-yl)pyridine-3-carboxylic acid
• Synonyms: 2-(2,3-Dihydro-1H-indol-1-yl)nicotinic acid

Database IDs

• MDL Number: MFCD09896574
• PubChem SID: 162053263
• PubChem CID: 24266718

CALCULATED PROPERTIES

• Acid pKa: 1.8380483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.89298487
• LogD (pH = 7.4): -0.5064892
• Log P: 1.2649497
• Molar Refractivity: 68.1633 cm^3
• Polarizability: 25.364225 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false