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

• ChemBase ID: 218610
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: [nH]1cc(c2c1cccc2)CCC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H18N2O3/c22-19(8-6-14-11-20-16-4-2-1-3-15(14)16)21-10-13-5-7-17-18(9-13)24-12-23-17/h1-5,7,9,11,20H,6,8,10,12H2,(H,21,22)
• InChIKey: ZIAHNMOJZXKEQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274520
• PubChem CID: 2521776

CALCULATED PROPERTIES

• Acid pKa: 15.277927
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9187646
• LogD (pH = 7.4): 2.9187648
• Log P: 2.9187648
• Molar Refractivity: 90.1515 cm^3
• Polarizability: 36.16106 Å^3
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds