2-[3-(2-aminoethyl)-2-methyl-1H-indol-1-yl]acetamide

• ChemBase ID: 277588
• Molecular Formular: C13H17N3O
• Molecular Mass: 231.29358
• Monoisotopic Mass: 231.13716218
• SMILES: n1(c(c(c2c1cccc2)CCN)C)CC(=O)N
• Canonical SMILES: NCCc1c(C)n(c2c1cccc2)CC(=O)N
• InChI: InChI=1S/C13H17N3O/c1-9-10(6-7-14)11-4-2-3-5-12(11)16(9)8-13(15)17/h2-5H,6-8,14H2,1H3,(H2,15,17)
• InChIKey: UUWKCNLEIHACRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-aminoethyl)-2-methyl-1H-indol-1-yl]acetamide
• IUPAC Traditional name: 2-[3-(2-aminoethyl)-2-methylindol-1-yl]acetamide
• Synonyms: 2-[3-(2-aminoethyl)-2-methyl-1H-indol-1-yl]acetamide

Database IDs

• MDL Number: MFCD08449866
• PubChem SID: 164333498
• PubChem CID: 54594673

CALCULATED PROPERTIES

• Acid pKa: 16.492271
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4262478
• LogD (pH = 7.4): -1.6809338
• Log P: 0.58071554
• Molar Refractivity: 68.3261 cm^3
• Polarizability: 27.336876 Å^3
• Polar Surface Area: 74.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.987

Product Information

• Purity: 95%