5-(morpholin-4-yl)-2,3-dihydro-1H-indole

• ChemBase ID: 289720
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1(c2cc3c(NCC3)cc2)CCOCC1
• Canonical SMILES: O1CCN(CC1)c1ccc2c(c1)CCN2
• InChI: InChI=1S/C12H16N2O/c1-2-12-10(3-4-13-12)9-11(1)14-5-7-15-8-6-14/h1-2,9,13H,3-8H2
• InChIKey: TYCOEKCFYZRMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholin-4-yl)-2,3-dihydro-1H-indole
• IUPAC Traditional name: 5-(morpholin-4-yl)-2,3-dihydro-1H-indole
• Synonyms: 4-(Indolin-5-yl)morpholine

Database IDs

• CAS Number: 959238-58-5
• PubChem SID: 180675251
• PubChem CID: 34176400

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.52921915
• LogD (pH = 7.4): 1.343224
• Log P: 1.3754559
• Molar Refractivity: 63.0645 cm^3
• Polarizability: 22.809324 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%