3-(2-methyl-1H-indol-3-yl)-N-(propan-2-yl)propanamide

• ChemBase ID: 182146
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: c1(c([nH]c2c1cccc2)C)CCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CCc1c(C)[nH]c2c1cccc2)C
• InChI: InChI=1S/C15H20N2O/c1-10(2)16-15(18)9-8-12-11(3)17-14-7-5-4-6-13(12)14/h4-7,10,17H,8-9H2,1-3H3,(H,16,18)
• InChIKey: YXEWTDVVEPPDPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-indol-3-yl)-N-(propan-2-yl)propanamide
• IUPAC Traditional name: N-isopropyl-3-(2-methyl-1H-indol-3-yl)propanamide

Database IDs

• PubChem SID: 164238056
• PubChem CID: 3832559

CALCULATED PROPERTIES

• Acid pKa: 15.981667
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.5440023
• LogD (pH = 7.4): 2.5440025
• Log P: 2.5440025
• Molar Refractivity: 74.0891 cm^3
• Polarizability: 29.591068 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds