1-(6-amino-5-methoxy-2,3-dihydro-1H-indol-1-yl)ethan-1-one

• ChemBase ID: 291923
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: CC(=O)N1CCc2c1cc(N)c(OC)c2
• Canonical SMILES: COc1cc2CCN(c2cc1N)C(=O)C
• InChI: InChI=1S/C11H14N2O2/c1-7(14)13-4-3-8-5-11(15-2)9(12)6-10(8)13/h5-6H,3-4,12H2,1-2H3
• InChIKey: QIRVVAXQAJLVHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-amino-5-methoxy-2,3-dihydro-1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-amino-5-methoxy-2,3-dihydroindol-1-yl)ethanone
• Synonyms: 1-(6-Amino-5-methoxyindolin-1-yl)ethanone

Database IDs

• CAS Number: 23772-41-0
• MDL Number: MFCD17392806
• PubChem SID: 180677454
• PubChem CID: 59441824

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11968753
• LogD (pH = 7.4): 0.12820385
• Log P: 0.12831354
• Molar Refractivity: 58.5101 cm^3
• Polarizability: 21.82392 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%