3-methyl-N-{2-[(1-methyl-1H-indol-3-yl)formamido]ethyl}butanamide

• ChemBase ID: 222101
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCCNC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)NCCNC(=O)c1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C17H23N3O2/c1-12(2)10-16(21)18-8-9-19-17(22)14-11-20(3)15-7-5-4-6-13(14)15/h4-7,11-12H,8-10H2,1-3H3,(H,18,21)(H,19,22)
• InChIKey: QHYBAHWXEUBDHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{2-[(1-methyl-1H-indol-3-yl)formamido]ethyl}butanamide
• IUPAC Traditional name: 3-methyl-N-{2-[(1-methylindol-3-yl)formamido]ethyl}butanamide

Database IDs

• PubChem SID: 164278011
• PubChem CID: 39377651

CALCULATED PROPERTIES

• Acid pKa: 15.097064
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8239859
• LogD (pH = 7.4): 1.8239866
• Log P: 1.8239866
• Molar Refractivity: 87.1864 cm^3
• Polarizability: 34.23148 Å^3
• Polar Surface Area: 63.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds