1-(2,4-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]urea

• ChemBase ID: 194981
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H21N3O3/c1-24-14-7-8-17(18(11-14)25-2)22-19(23)20-10-9-13-12-21-16-6-4-3-5-15(13)16/h3-8,11-12,21H,9-10H2,1-2H3,(H2,20,22,23)
• InChIKey: GCOPYTZNTFXPAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250891
• PubChem CID: 907038

CALCULATED PROPERTIES

• Acid pKa: 12.322284
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.8976405
• LogD (pH = 7.4): 2.8976355
• Log P: 2.8976405
• Molar Refractivity: 97.8749 cm^3
• Polarizability: 38.01618 Å^3
• Polar Surface Area: 75.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds