2-(6-amino-1H-indol-1-yl)-N-methylacetamide

• ChemBase ID: 277653
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1(c2c(cc1)ccc(c2)N)CC(=O)NC
• Canonical SMILES: CNC(=O)Cn1ccc2c1cc(N)cc2
• InChI: InChI=1S/C11H13N3O/c1-13-11(15)7-14-5-4-8-2-3-9(12)6-10(8)14/h2-6H,7,12H2,1H3,(H,13,15)
• InChIKey: JJQUBVRNEMJYQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-amino-1H-indol-1-yl)-N-methylacetamide
• IUPAC Traditional name: 2-(6-aminoindol-1-yl)-N-methylacetamide
• Synonyms: 2-(6-amino-1H-indol-1-yl)-N-methylacetamide

Database IDs

• MDL Number: MFCD11638187
• PubChem SID: 164333563
• PubChem CID: 43308882

CALCULATED PROPERTIES

• Acid pKa: 15.93003
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3544215
• LogD (pH = 7.4): 0.36138517
• Log P: 0.3614747
• Molar Refractivity: 59.5451 cm^3
• Polarizability: 23.405392 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.511

Product Information

• Purity: 95%