4-(1H-indol-3-yl)-N-(3-methylbutyl)butanamide

• ChemBase ID: 218405
• Molecular Formular: C17H24N2O
• Molecular Mass: 272.38526
• Monoisotopic Mass: 272.1888634
• SMILES: [nH]1cc(c2c1cccc2)CCCC(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)CCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C17H24N2O/c1-13(2)10-11-18-17(20)9-5-6-14-12-19-16-8-4-3-7-15(14)16/h3-4,7-8,12-13,19H,5-6,9-11H2,1-2H3,(H,18,20)
• InChIKey: PTRDJKOEDRNROD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indol-3-yl)-N-(3-methylbutyl)butanamide
• IUPAC Traditional name: 4-(1H-indol-3-yl)-N-(3-methylbutyl)butanamide

Database IDs

• PubChem SID: 164274315
• PubChem CID: 16408373

CALCULATED PROPERTIES

• Acid pKa: 15.9567
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.6265442
• LogD (pH = 7.4): 3.626545
• Log P: 3.626545
• Molar Refractivity: 82.7952 cm^3
• Polarizability: 33.367374 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds