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

• ChemBase ID: 218089
• Molecular Formular: C19H18N2O4
• Molecular Mass: 338.35722
• Monoisotopic Mass: 338.12665707
• SMILES: [nH]1cc(c2c1ccc(c2)OC)CCNC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1ccc3c(c1)OCO3)c[nH]2
• InChI: InChI=1S/C19H18N2O4/c1-23-14-3-4-16-15(9-14)13(10-21-16)6-7-20-19(22)12-2-5-17-18(8-12)25-11-24-17/h2-5,8-10,21H,6-7,11H2,1H3,(H,20,22)
• InChIKey: BOBYZVBAHFURPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273999
• PubChem CID: 16408069

CALCULATED PROPERTIES

• Acid pKa: 14.610195
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6250205
• LogD (pH = 7.4): 2.6250207
• Log P: 2.6250207
• Molar Refractivity: 92.7173 cm^3
• Polarizability: 36.61393 Å^3
• Polar Surface Area: 72.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds