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

• ChemBase ID: 194170
• Molecular Formular: C17H17N3O
• Molecular Mass: 279.33638
• Monoisotopic Mass: 279.13716218
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H17N3O/c21-17(20-14-6-2-1-3-7-14)18-11-10-13-12-19-16-9-5-4-8-15(13)16/h1-9,12,19H,10-11H2,(H2,18,20,21)
• InChIKey: ZGQABPLJNQKODP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250080
• PubChem CID: 728709

CALCULATED PROPERTIES

• Acid pKa: 13.587054
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 3.2129831
• LogD (pH = 7.4): 3.2129827
• Log P: 3.2129831
• Molar Refractivity: 84.9485 cm^3
• Polarizability: 33.02242 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds