benzyl 2-(hydroxymethyl)-2,3-dihydro-1H-indole-1-carboxylate

• ChemBase ID: 80627
• Molecular Formular: C17H17NO3
• Molecular Mass: 283.32178
• Monoisotopic Mass: 283.12084341
• SMILES: N1(C(=O)OCc2ccccc2)C(Cc2ccccc12)CO
• Canonical SMILES: OCC1Cc2c(N1C(=O)OCc1ccccc1)cccc2
• InChI: InChI=1S/C17H17NO3/c19-11-15-10-14-8-4-5-9-16(14)18(15)17(20)21-12-13-6-2-1-3-7-13/h1-9,15,19H,10-12H2
• InChIKey: QSMOQTIGILELKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-(hydroxymethyl)-2,3-dihydro-1H-indole-1-carboxylate
• IUPAC Traditional name: benzyl 2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate
• Synonyms: benzyl 2-(hydroxymethyl)-1-indolinecarboxylate; benzyl 2-(hydroxymethyl)indoline-1-carboxylate

Database IDs

• CAS Number: 135829-04-8
• MDL Number: MFCD02682013
• PubChem SID: 162067747
• PubChem CID: 2776402

CALCULATED PROPERTIES

• Acid pKa: 15.064851
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.82834
• LogD (pH = 7.4): 2.82834
• Log P: 2.82834
• Molar Refractivity: 79.5452 cm^3
• Polarizability: 30.897974 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%; 98%