2-amino-1-(2-methyl-2,3-dihydro-1H-indol-1-yl)propan-1-one

• ChemBase ID: 31094
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1(C(=O)C(N)C)C(Cc2c1cccc2)C
• Canonical SMILES: CC1Cc2c(N1C(=O)C(N)C)cccc2
• InChI: InChI=1S/C12H16N2O/c1-8-7-10-5-3-4-6-11(10)14(8)12(15)9(2)13/h3-6,8-9H,7,13H2,1-2H3
• InChIKey: FNFYZMMJAMAITB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(2-methyl-2,3-dihydro-1H-indol-1-yl)propan-1-one
• IUPAC Traditional name: 2-amino-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
• Synonyms: 2-Amino-1-(2-methyl-2,3-dihydro-indol-1-yl)-propan-1-one

Database IDs

• MDL Number: MFCD07395428
• PubChem SID: 160994401
• PubChem CID: 18524705

CALCULATED PROPERTIES

• Acid pKa: 18.743078
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3725501
• LogD (pH = 7.4): 0.29763433
• Log P: 1.1761202
• Molar Refractivity: 59.6189 cm^3
• Polarizability: 23.37037 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false