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

• ChemBase ID: 263055
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N1C(=O)Cc2c1ccc(c2)C(N)C
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)C(N)C
• InChI: InChI=1S/C10H12N2O/c1-6(11)7-2-3-9-8(4-7)5-10(13)12-9/h2-4,6H,5,11H2,1H3,(H,12,13)
• InChIKey: CQWMZWLOIWMFOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11148608
• PubChem SID: 164318965
• PubChem CID: 42951958

CALCULATED PROPERTIES

• Acid pKa: 13.187553
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3884203
• LogD (pH = 7.4): -1.591975
• Log P: 0.61439365
• Molar Refractivity: 52.4771 cm^3
• Polarizability: 19.67832 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): -0.032

Product Information

• Purity: 95%