5-(1-aminoethyl)-1-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 269880
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1(C(=O)Cc2c1ccc(c2)C(N)C)C
• Canonical SMILES: O=C1Cc2c(N1C)ccc(c2)C(N)C
• InChI: InChI=1S/C11H14N2O/c1-7(12)8-3-4-10-9(5-8)6-11(14)13(10)2/h3-5,7H,6,12H2,1-2H3
• InChIKey: AVYYGYRFEPCUGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-aminoethyl)-1-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-(1-aminoethyl)-1-methyl-3H-indol-2-one
• Synonyms: 5-(1-aminoethyl)-1-methyl-2,3-dihydro-1H-indol-2-one

Database IDs

• MDL Number: MFCD10694663
• PubChem SID: 164325790
• PubChem CID: 43119624

CALCULATED PROPERTIES

• Acid pKa: 13.3741
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5240526
• LogD (pH = 7.4): -1.724137
• Log P: 0.47845972
• Molar Refractivity: 55.593 cm^3
• Polarizability: 21.5207 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 0.264

Product Information

• Purity: 95%