5-(morpholin-4-yl)-1H-indole

• ChemBase ID: 289749
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: N1(c2cc3c([nH]cc3)cc2)CCOCC1
• Canonical SMILES: O1CCN(CC1)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C12H14N2O/c1-2-12-10(3-4-13-12)9-11(1)14-5-7-15-8-6-14/h1-4,9,13H,5-8H2
• InChIKey: RGNJKFHZEOSSBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholin-4-yl)-1H-indole
• IUPAC Traditional name: 5-(morpholin-4-yl)-1H-indole
• Synonyms: 4-(1H-Indol-5-yl)morpholine

Database IDs

• CAS Number: 245117-16-2
• PubChem SID: 180675280
• PubChem CID: 11401438

CALCULATED PROPERTIES

• Acid pKa: 17.323496
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.961535
• LogD (pH = 7.4): 1.9615511
• Log P: 1.9615512
• Molar Refractivity: 60.6476 cm^3
• Polarizability: 24.021439 Å^3
• Polar Surface Area: 28.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%