1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(1H-indol-3-yl)ethyl]urea

• ChemBase ID: 196980
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H19N3O3/c23-19(22-14-5-6-17-18(11-14)25-10-9-24-17)20-8-7-13-12-21-16-4-2-1-3-15(13)16/h1-6,11-12,21H,7-10H2,(H2,20,22,23)
• InChIKey: MWSNHGZRQLWCEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(1H-indol-3-yl)ethyl]urea
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(1H-indol-3-yl)ethyl]urea

Database IDs

• PubChem SID: 164252890
• PubChem CID: 907439

CALCULATED PROPERTIES

• Acid pKa: 13.729727
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7261155
• LogD (pH = 7.4): 2.7261155
• Log P: 2.7261155
• Molar Refractivity: 95.9059 cm^3
• Polarizability: 37.28433 Å^3
• Polar Surface Area: 75.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds