N-[2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase ID: 219199
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H18N2O3/c22-19(18-12-23-16-7-3-4-8-17(16)24-18)20-10-9-13-11-21-15-6-2-1-5-14(13)15/h1-8,11,18,21H,9-10,12H2,(H,20,22)
• InChIKey: FSEBQUMDOVOTRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

Database IDs

• PubChem SID: 164275109
• PubChem CID: 16409114

CALCULATED PROPERTIES

• Acid pKa: 12.823642
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7049477
• LogD (pH = 7.4): 2.704946
• Log P: 2.7049477
• Molar Refractivity: 90.0183 cm^3
• Polarizability: 36.16798 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