3-(3-acetyl-1H-indol-1-yl)-N-(2H-1,3-benzodioxol-5-yl)propanamide

• ChemBase ID: 223291
• Molecular Formular: C20H18N2O4
• Molecular Mass: 350.36792
• Monoisotopic Mass: 350.12665707
• SMILES: c1(cn(c2c1cccc2)CCC(=O)Nc1cc2c(OCO2)cc1)C(=O)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)CCn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C20H18N2O4/c1-13(23)16-11-22(17-5-3-2-4-15(16)17)9-8-20(24)21-14-6-7-18-19(10-14)26-12-25-18/h2-7,10-11H,8-9,12H2,1H3,(H,21,24)
• InChIKey: AYLNMTAKUNAQDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-acetyl-1H-indol-1-yl)-N-(2H-1,3-benzodioxol-5-yl)propanamide
• IUPAC Traditional name: 3-(3-acetylindol-1-yl)-N-(2H-1,3-benzodioxol-5-yl)propanamide

Database IDs

• PubChem SID: 164279201
• PubChem CID: 49652117

CALCULATED PROPERTIES

• Acid pKa: 14.136259
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6258628
• LogD (pH = 7.4): 2.6258628
• Log P: 2.6258628
• Molar Refractivity: 97.2722 cm^3
• Polarizability: 38.048225 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds