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

• ChemBase ID: 265429
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: n1(c2c(cc1)cc(cc2)N)CC(=O)N(C)C
• Canonical SMILES: Nc1ccc2c(c1)ccn2CC(=O)N(C)C
• InChI: InChI=1S/C12H15N3O/c1-14(2)12(16)8-15-6-5-9-7-10(13)3-4-11(9)15/h3-7H,8,13H2,1-2H3
• InChIKey: DTDDBXVRHQWLJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11213952
• PubChem SID: 164321339
• PubChem CID: 43165387

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 0.5787273
• LogD (pH = 7.4): 0.5850693
• Log P: 0.5851507
• Molar Refractivity: 64.4418 cm^3
• Polarizability: 25.252203 Å^3
• Polar Surface Area: 51.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 0.941

Product Information

• Purity: 95%