3-[2-(1H-indol-3-yl)ethyl]-1-[(4-methoxyphenyl)methyl]urea

• ChemBase ID: 194979
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H21N3O2/c1-24-16-8-6-14(7-9-16)12-22-19(23)20-11-10-15-13-21-18-5-3-2-4-17(15)18/h2-9,13,21H,10-12H2,1H3,(H2,20,22,23)
• InChIKey: YYAJYQPIGQSLEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250889
• PubChem CID: 907037

CALCULATED PROPERTIES

• Acid pKa: 15.027709
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.7622163
• LogD (pH = 7.4): 2.7622163
• Log P: 2.7622163
• Molar Refractivity: 94.4659 cm^3
• Polarizability: 37.366875 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds