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

• ChemBase ID: 181734
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: c1(c[nH]c2c1cccc2)CC(NC(=O)N)C
• Canonical SMILES: CC(Cc1c[nH]c2c1cccc2)NC(=O)N
• InChI: InChI=1S/C12H15N3O/c1-8(15-12(13)16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H3,13,15,16)
• InChIKey: PSFMVOVXJJUGPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237644
• PubChem CID: 2827482

CALCULATED PROPERTIES

• Acid pKa: 15.509327
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 1.3883135
• LogD (pH = 7.4): 1.3883135
• Log P: 1.3883135
• Molar Refractivity: 62.9122 cm^3
• Polarizability: 25.25107 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds