N-[1-(1H-indol-3-yl)propan-2-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 218590
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: c1(c[nH]c2c1cccc2)CC(NC(=O)c1cc2c(OCO2)cc1)C
• Canonical SMILES: CC(Cc1c[nH]c2c1cccc2)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H18N2O3/c1-12(8-14-10-20-16-5-3-2-4-15(14)16)21-19(22)13-6-7-17-18(9-13)24-11-23-17/h2-7,9-10,12,20H,8,11H2,1H3,(H,21,22)
• InChIKey: FGCOKZXCUORMJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-indol-3-yl)propan-2-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-[1-(1H-indol-3-yl)propan-2-yl]-2H-1,3-benzodioxole-5-carboxamide

Database IDs

• PubChem SID: 164274500
• PubChem CID: 16408544

CALCULATED PROPERTIES

• Acid pKa: 14.701963
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1992667
• LogD (pH = 7.4): 3.199267
• Log P: 3.199267
• Molar Refractivity: 90.6729 cm^3
• Polarizability: 35.942924 Å^3
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds