N-(2-ethylhexyl)-4-(1H-indol-3-yl)butanamide

• ChemBase ID: 218783
• Molecular Formular: C20H30N2O
• Molecular Mass: 314.465
• Monoisotopic Mass: 314.23581359
• SMILES: [nH]1cc(c2c1cccc2)CCCC(=O)NCC(CC)CCCC
• Canonical SMILES: CCCCC(CNC(=O)CCCc1c[nH]c2c1cccc2)CC
• InChI: InChI=1S/C20H30N2O/c1-3-5-9-16(4-2)14-22-20(23)13-8-10-17-15-21-19-12-7-6-11-18(17)19/h6-7,11-12,15-16,21H,3-5,8-10,13-14H2,1-2H3,(H,22,23)
• InChIKey: WPLWUHFBGYEKLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethylhexyl)-4-(1H-indol-3-yl)butanamide
• IUPAC Traditional name: N-(2-ethylhexyl)-4-(1H-indol-3-yl)butanamide

Database IDs

• PubChem SID: 164274693
• PubChem CID: 16408730

CALCULATED PROPERTIES

• Acid pKa: 15.976125
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 5.0382032
• LogD (pH = 7.4): 5.0382047
• Log P: 5.0382047
• Molar Refractivity: 96.5212 cm^3
• Polarizability: 38.907833 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds