1-(2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]urea

• ChemBase ID: 194988
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)NCCc1c[nH]c2c1cccc2)OC
• InChI: InChI=1S/C19H21N3O3/c1-24-14-7-8-18(25-2)17(11-14)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: NIGISASCWGGDJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]urea
• IUPAC Traditional name: 1-(2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)ethyl]urea

Database IDs

• PubChem SID: 164250898
• PubChem CID: 907041

CALCULATED PROPERTIES

• Acid pKa: 11.763141
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.8976402
• LogD (pH = 7.4): 2.8976226
• Log P: 2.8976405
• Molar Refractivity: 97.8749 cm^3
• Polarizability: 38.015976 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