N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide

• ChemBase ID: 218753
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: [nH]1cc(c2c1cccc2)CCCC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H20N2O3/c23-20(22-11-14-8-9-18-19(10-14)25-13-24-18)7-3-4-15-12-21-17-6-2-1-5-16(15)17/h1-2,5-6,8-10,12,21H,3-4,7,11,13H2,(H,22,23)
• InChIKey: TYQLLUAATDLSNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-(1H-indol-3-yl)butanamide

Database IDs

• PubChem SID: 164274663
• PubChem CID: 4875581

CALCULATED PROPERTIES

• Acid pKa: 15.329452
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3633332
• LogD (pH = 7.4): 3.3633335
• Log P: 3.3633335
• Molar Refractivity: 94.7525 cm^3
• Polarizability: 38.005306 Å^3
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds