1-(oxolane-2-carbonyl)-2,3-dihydro-1H-indol-6-amine

• ChemBase ID: 118415
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: N1(C(=O)C2OCCC2)c2cc(N)ccc2CC1
• Canonical SMILES: Nc1ccc2c(c1)N(CC2)C(=O)C1CCCO1
• InChI: InChI=1S/C13H16N2O2/c14-10-4-3-9-5-6-15(11(9)8-10)13(16)12-2-1-7-17-12/h3-4,8,12H,1-2,5-7,14H2
• InChIKey: HSSFCCNSULFNKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolane-2-carbonyl)-2,3-dihydro-1H-indol-6-amine
• IUPAC Traditional name: 1-(oxolane-2-carbonyl)-2,3-dihydroindol-6-amine
• Synonyms: 1-(tetrahydrofuran-2-ylcarbonyl)indolin-6-amine

Database IDs

• MDL Number: MFCD10016475
• PubChem SID: 162089788
• PubChem CID: 43189439

CALCULATED PROPERTIES

• Acid pKa: 15.974219
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.720272
• LogD (pH = 7.4): 0.7294981
• Log P: 0.729617
• Molar Refractivity: 65.7866 cm^3
• Polarizability: 24.79206 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.11

Product Information

• Purity: 95+%