3-[(2-methyl-2,3-dihydro-1H-indol-1-yl)methyl]furan-2-carboxylic acid

• ChemBase ID: 270204
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: N1(Cc2c(C(=O)O)occ2)c2c(CC1C)cccc2
• Canonical SMILES: CC1Cc2c(N1Cc1ccoc1C(=O)O)cccc2
• InChI: InChI=1S/C15H15NO3/c1-10-8-11-4-2-3-5-13(11)16(10)9-12-6-7-19-14(12)15(17)18/h2-7,10H,8-9H2,1H3,(H,17,18)
• InChIKey: AZHASWNNAOOMSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methyl-2,3-dihydro-1H-indol-1-yl)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carboxylic acid
• Synonyms: 3-[(2-methyl-2,3-dihydro-1H-indol-1-yl)methyl]furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD12741452
• PubChem SID: 164326114
• PubChem CID: 43153210

CALCULATED PROPERTIES

• Acid pKa: 3.095687
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5968225
• LogD (pH = 7.4): -0.4833317
• Log P: 2.8524358
• Molar Refractivity: 72.4747 cm^3
• Polarizability: 26.826775 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 3.468

Product Information

• Purity: 95%