3-[2-(1H-indol-3-yl)ethyl]-1-(2-phenylethyl)urea

• ChemBase ID: 196982
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)NCCc1ccccc1
• Canonical SMILES: O=C(NCCc1ccccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H21N3O/c23-19(20-12-10-15-6-2-1-3-7-15)21-13-11-16-14-22-18-9-5-4-8-17(16)18/h1-9,14,22H,10-13H2,(H2,20,21,23)
• InChIKey: FLWQPAMIYPWSPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252892
• PubChem CID: 907441

CALCULATED PROPERTIES

• Acid pKa: 15.362142
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 3.2085488
• LogD (pH = 7.4): 3.2085488
• Log P: 3.208549
• Molar Refractivity: 92.7577 cm^3
• Polarizability: 36.72769 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds