2-(5-amino-2,3-dihydro-1H-indol-1-yl)-N,N-dimethylacetamide

• ChemBase ID: 269055
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: N1(c2c(cc(cc2)N)CC1)CC(=O)N(C)C
• Canonical SMILES: Nc1ccc2c(c1)CCN2CC(=O)N(C)C
• InChI: InChI=1S/C12H17N3O/c1-14(2)12(16)8-15-6-5-9-7-10(13)3-4-11(9)15/h3-4,7H,5-6,8,13H2,1-2H3
• InChIKey: ZYPVMZLYCHUCJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-2,3-dihydro-1H-indol-1-yl)-N,N-dimethylacetamide
• IUPAC Traditional name: 2-(5-amino-2,3-dihydroindol-1-yl)-N,N-dimethylacetamide
• Synonyms: 2-(5-amino-2,3-dihydro-1H-indol-1-yl)-N,N-dimethylacetamide

Database IDs

• MDL Number: MFCD11137612
• PubChem SID: 164324965
• PubChem CID: 28418872

CALCULATED PROPERTIES

• Acid pKa: 18.647532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14696224
• LogD (pH = 7.4): 0.39639318
• Log P: 0.41064507
• Molar Refractivity: 66.1968 cm^3
• Polarizability: 24.05631 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.689

Product Information

• Purity: 95%